0s autopkgtest [05:52:18]: starting date and time: 2025-11-14 05:52:18+0000 0s autopkgtest [05:52:18]: git checkout: 4b346b80 nova: make wait_reboot return success even when a no-op 0s autopkgtest [05:52:18]: host juju-7f2275-prod-proposed-migration-environment-20; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.hg5i7s2v/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/1:2.3.4+ds-3ubuntu1 -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor autopkgtest-cpu2-ram4-disk20-amd64 --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-20@sto01-7.secgroup --name adt-resolute-amd64-pycifrw-20251114-055218-juju-7f2275-prod-proposed-migration-environment-20-3da0b008-5dec-4930-be0d-7e54ee6d2fc5 --image adt/ubuntu-resolute-amd64-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-20 --net-id=net_prod-autopkgtest-workers-amd64 -e TERM=linux --mirror=http://ftpmaster.internal/ubuntu/ 3s Creating nova instance adt-resolute-amd64-pycifrw-20251114-055218-juju-7f2275-prod-proposed-migration-environment-20-3da0b008-5dec-4930-be0d-7e54ee6d2fc5 from image adt/ubuntu-resolute-amd64-server-20251113.img (UUID d44790b8-9c68-4bcd-ba8f-9a124f30eed8)... 41s autopkgtest [05:52:59]: testbed dpkg architecture: amd64 41s autopkgtest [05:52:59]: testbed apt version: 3.1.11 41s autopkgtest [05:52:59]: @@@@@@@@@@@@@@@@@@@@ test bed setup 41s autopkgtest [05:52:59]: testbed release detected to be: None 42s autopkgtest [05:53:00]: updating testbed package index (apt update) 42s Get:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease [87.8 kB] 42s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 42s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 42s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 42s Get:5 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse Sources [22.4 kB] 42s Get:6 http://ftpmaster.internal/ubuntu resolute-proposed/universe Sources [787 kB] 43s Get:7 http://ftpmaster.internal/ubuntu resolute-proposed/restricted Sources [9848 B] 43s Get:8 http://ftpmaster.internal/ubuntu resolute-proposed/main Sources [83.2 kB] 43s Get:9 http://ftpmaster.internal/ubuntu resolute-proposed/main amd64 Packages [160 kB] 43s Get:10 http://ftpmaster.internal/ubuntu resolute-proposed/main i386 Packages [117 kB] 43s Get:11 http://ftpmaster.internal/ubuntu resolute-proposed/main amd64 c-n-f Metadata [3120 B] 43s Get:12 http://ftpmaster.internal/ubuntu resolute-proposed/restricted i386 Packages [3744 B] 43s Get:13 http://ftpmaster.internal/ubuntu resolute-proposed/restricted amd64 Packages [64.6 kB] 43s Get:14 http://ftpmaster.internal/ubuntu resolute-proposed/restricted amd64 c-n-f Metadata [336 B] 43s Get:15 http://ftpmaster.internal/ubuntu resolute-proposed/universe i386 Packages [236 kB] 43s Get:16 http://ftpmaster.internal/ubuntu resolute-proposed/universe amd64 Packages [477 kB] 43s Get:17 http://ftpmaster.internal/ubuntu resolute-proposed/universe amd64 c-n-f Metadata [16.0 kB] 43s Get:18 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse i386 Packages [5984 B] 43s Get:19 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse amd64 Packages [12.9 kB] 43s Get:20 http://ftpmaster.internal/ubuntu resolute-proposed/multiverse amd64 c-n-f Metadata [628 B] 44s Fetched 2088 kB in 1s (1930 kB/s) 45s Reading package lists... 45s Hit:1 http://ftpmaster.internal/ubuntu resolute-proposed InRelease 45s Hit:2 http://ftpmaster.internal/ubuntu resolute InRelease 45s Hit:3 http://ftpmaster.internal/ubuntu resolute-updates InRelease 45s Hit:4 http://ftpmaster.internal/ubuntu resolute-security InRelease 46s Reading package lists... 46s Reading package lists... 46s Building dependency tree... 46s Reading state information... 46s Calculating upgrade... 46s The following packages will be upgraded: 46s 3cpio cron cron-daemon-common fwupd libcap2 libcap2-bin libfwupd3 libpam-cap 46s liburcu8t64 libxml2-16 lto-disabled-list 46s 11 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 46s Need to get 7045 kB of archives. 46s After this operation, 53.2 kB of additional disk space will be used. 46s Get:1 http://ftpmaster.internal/ubuntu resolute/main amd64 cron amd64 3.0pl1-200ubuntu1 [88.6 kB] 46s Get:2 http://ftpmaster.internal/ubuntu resolute/main amd64 libcap2 amd64 1:2.75-10ubuntu1 [31.1 kB] 46s Get:3 http://ftpmaster.internal/ubuntu resolute/main amd64 libpam-cap amd64 1:2.75-10ubuntu1 [12.7 kB] 46s Get:4 http://ftpmaster.internal/ubuntu resolute/main amd64 libcap2-bin amd64 1:2.75-10ubuntu1 [33.5 kB] 46s Get:5 http://ftpmaster.internal/ubuntu resolute/main amd64 libxml2-16 amd64 2.15.1+dfsg-0.3 [632 kB] 46s Get:6 http://ftpmaster.internal/ubuntu resolute/main amd64 cron-daemon-common all 3.0pl1-200ubuntu1 [15.7 kB] 46s Get:7 http://ftpmaster.internal/ubuntu resolute/main amd64 liburcu8t64 amd64 0.15.5-1 [64.2 kB] 46s Get:8 http://ftpmaster.internal/ubuntu resolute/main amd64 3cpio amd64 0.12.0-1ubuntu1 [286 kB] 47s Get:9 http://ftpmaster.internal/ubuntu resolute/main amd64 fwupd amd64 2.0.17-6 [5730 kB] 47s Get:10 http://ftpmaster.internal/ubuntu resolute/main amd64 libfwupd3 amd64 2.0.17-6 [139 kB] 47s Get:11 http://ftpmaster.internal/ubuntu resolute/main amd64 lto-disabled-list all 72 [12.4 kB] 47s dpkg-preconfigure: unable to re-open stdin: No such file or directory 48s Fetched 7045 kB in 1s (6301 kB/s) 48s (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 ... 82963 files and directories currently installed.) 48s Preparing to unpack .../cron_3.0pl1-200ubuntu1_amd64.deb ... 48s Unpacking cron (3.0pl1-200ubuntu1) over (3.0pl1-196ubuntu2) ... 48s Preparing to unpack .../libcap2_1%3a2.75-10ubuntu1_amd64.deb ... 48s Unpacking libcap2:amd64 (1:2.75-10ubuntu1) over (1:2.75-7ubuntu2) ... 48s Setting up libcap2:amd64 (1:2.75-10ubuntu1) ... 48s (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 ... 82963 files and directories currently installed.) 48s Preparing to unpack .../0-libpam-cap_1%3a2.75-10ubuntu1_amd64.deb ... 48s Unpacking libpam-cap:amd64 (1:2.75-10ubuntu1) over (1:2.75-7ubuntu2) ... 48s Preparing to unpack .../1-libcap2-bin_1%3a2.75-10ubuntu1_amd64.deb ... 48s Unpacking libcap2-bin (1:2.75-10ubuntu1) over (1:2.75-7ubuntu2) ... 48s Preparing to unpack .../2-libxml2-16_2.15.1+dfsg-0.3_amd64.deb ... 48s Unpacking libxml2-16:amd64 (2.15.1+dfsg-0.3) over (2.14.5+dfsg-0.2build1) ... 48s Preparing to unpack .../3-cron-daemon-common_3.0pl1-200ubuntu1_all.deb ... 48s Unpacking cron-daemon-common (3.0pl1-200ubuntu1) over (3.0pl1-196ubuntu2) ... 48s Preparing to unpack .../4-liburcu8t64_0.15.5-1_amd64.deb ... 48s Unpacking liburcu8t64:amd64 (0.15.5-1) over (0.15.4-1) ... 48s Preparing to unpack .../5-3cpio_0.12.0-1ubuntu1_amd64.deb ... 48s Unpacking 3cpio (0.12.0-1ubuntu1) over (0.11.0-2ubuntu2) ... 48s Preparing to unpack .../6-fwupd_2.0.17-6_amd64.deb ... 48s Unpacking fwupd (2.0.17-6) over (2.0.17-2) ... 48s Preparing to unpack .../7-libfwupd3_2.0.17-6_amd64.deb ... 48s Unpacking libfwupd3:amd64 (2.0.17-6) over (2.0.17-2) ... 48s Preparing to unpack .../8-lto-disabled-list_72_all.deb ... 48s Unpacking lto-disabled-list (72) over (71) ... 48s Setting up liburcu8t64:amd64 (0.15.5-1) ... 48s Setting up 3cpio (0.12.0-1ubuntu1) ... 48s Setting up lto-disabled-list (72) ... 48s Setting up libxml2-16:amd64 (2.15.1+dfsg-0.3) ... 48s Setting up libfwupd3:amd64 (2.0.17-6) ... 48s Setting up libcap2-bin (1:2.75-10ubuntu1) ... 48s Setting up libpam-cap:amd64 (1:2.75-10ubuntu1) ... 49s Setting up fwupd (2.0.17-6) ... 49s fwupd-refresh.service is a disabled or a static unit not running, not starting it. 49s fwupd.service is a disabled or a static unit not running, not starting it. 49s Setting up cron-daemon-common (3.0pl1-200ubuntu1) ... 49s Setting up cron (3.0pl1-200ubuntu1) ... 50s Processing triggers for dbus (1.16.2-2ubuntu2) ... 50s Processing triggers for libc-bin (2.42-2ubuntu2) ... 50s Processing triggers for man-db (2.13.1-1) ... 50s autopkgtest [05:53:08]: upgrading testbed (apt dist-upgrade and autopurge) 50s Reading package lists... 51s Building dependency tree... 51s Reading state information... 51s Calculating upgrade... 51s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 51s Reading package lists... 51s Building dependency tree... 51s Reading state information... 51s Solving dependencies... 51s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 51s autopkgtest [05:53:09]: rebooting testbed after setup commands that affected boot 79s autopkgtest [05:53:37]: testbed running kernel: Linux 6.17.0-5-generic #5-Ubuntu SMP PREEMPT_DYNAMIC Mon Sep 22 10:00:33 UTC 2025 81s autopkgtest [05:53:39]: @@@@@@@@@@@@@@@@@@@@ apt-source pycifrw 82s Get:1 http://ftpmaster.internal/ubuntu resolute/universe pycifrw 4.4.6-4build2 (dsc) [2180 B] 82s Get:2 http://ftpmaster.internal/ubuntu resolute/universe pycifrw 4.4.6-4build2 (tar) [2856 kB] 82s Get:3 http://ftpmaster.internal/ubuntu resolute/universe pycifrw 4.4.6-4build2 (diff) [16.9 kB] 82s gpgv: Signature made Mon Oct 20 14:24:47 2025 UTC 82s gpgv: using RSA key 25E3FF2D7F469DBE7D0D4E50AFCFEC8E669CE1C2 82s gpgv: Can't check signature: No public key 82s dpkg-source: warning: cannot verify inline signature for ./pycifrw_4.4.6-4build2.dsc: no acceptable signature found 83s autopkgtest [05:53:41]: testing package pycifrw version 4.4.6-4build2 83s autopkgtest [05:53:41]: build not needed 84s autopkgtest [05:53:42]: test command1: preparing testbed 84s Reading package lists... 85s Building dependency tree... 85s Reading state information... 85s Solving dependencies... 85s The following NEW packages will be installed: 85s libblas3 libgfortran5 liblapack3 python3-legacy-cgi python3-numpy 85s python3-numpy-dev python3-ply python3-pycifrw 85s 0 upgraded, 8 newly installed, 0 to remove and 0 not upgraded. 85s Need to get 12.4 MB of archives. 85s After this operation, 57.4 MB of additional disk space will be used. 85s Get:1 http://ftpmaster.internal/ubuntu resolute-proposed/main amd64 python3-numpy-dev amd64 1:2.3.4+ds-3ubuntu1 [147 kB] 85s Get:2 http://ftpmaster.internal/ubuntu resolute/main amd64 libblas3 amd64 3.12.1-7 [259 kB] 85s Get:3 http://ftpmaster.internal/ubuntu resolute/main amd64 libgfortran5 amd64 15.2.0-7ubuntu1 [939 kB] 85s Get:4 http://ftpmaster.internal/ubuntu resolute/main amd64 liblapack3 amd64 3.12.1-7 [2739 kB] 85s Get:5 http://ftpmaster.internal/ubuntu resolute-proposed/main amd64 python3-numpy amd64 1:2.3.4+ds-3ubuntu1 [8126 kB] 85s Get:6 http://ftpmaster.internal/ubuntu resolute/main amd64 python3-legacy-cgi all 2.6.4-1 [17.0 kB] 85s Get:7 http://ftpmaster.internal/ubuntu resolute/main amd64 python3-ply all 3.11-9 [45.8 kB] 85s Get:8 http://ftpmaster.internal/ubuntu resolute/universe amd64 python3-pycifrw amd64 4.4.6-4build2 [124 kB] 85s Fetched 12.4 MB in 1s (23.0 MB/s) 85s Selecting previously unselected package python3-numpy-dev:amd64. 86s (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 ... 82962 files and directories currently installed.) 86s Preparing to unpack .../0-python3-numpy-dev_1%3a2.3.4+ds-3ubuntu1_amd64.deb ... 86s Unpacking python3-numpy-dev:amd64 (1:2.3.4+ds-3ubuntu1) ... 86s Selecting previously unselected package libblas3:amd64. 86s Preparing to unpack .../1-libblas3_3.12.1-7_amd64.deb ... 86s Unpacking libblas3:amd64 (3.12.1-7) ... 86s Selecting previously unselected package libgfortran5:amd64. 86s Preparing to unpack .../2-libgfortran5_15.2.0-7ubuntu1_amd64.deb ... 86s Unpacking libgfortran5:amd64 (15.2.0-7ubuntu1) ... 86s Selecting previously unselected package liblapack3:amd64. 86s Preparing to unpack .../3-liblapack3_3.12.1-7_amd64.deb ... 86s Unpacking liblapack3:amd64 (3.12.1-7) ... 86s Selecting previously unselected package python3-numpy. 86s Preparing to unpack .../4-python3-numpy_1%3a2.3.4+ds-3ubuntu1_amd64.deb ... 86s Unpacking python3-numpy (1:2.3.4+ds-3ubuntu1) ... 86s Selecting previously unselected package python3-legacy-cgi. 86s Preparing to unpack .../5-python3-legacy-cgi_2.6.4-1_all.deb ... 86s Unpacking python3-legacy-cgi (2.6.4-1) ... 86s Selecting previously unselected package python3-ply. 86s Preparing to unpack .../6-python3-ply_3.11-9_all.deb ... 86s Unpacking python3-ply (3.11-9) ... 86s Selecting previously unselected package python3-pycifrw. 86s Preparing to unpack .../7-python3-pycifrw_4.4.6-4build2_amd64.deb ... 86s Unpacking python3-pycifrw (4.4.6-4build2) ... 86s Setting up python3-ply (3.11-9) ... 86s Setting up libblas3:amd64 (3.12.1-7) ... 86s update-alternatives: using /usr/lib/x86_64-linux-gnu/blas/libblas.so.3 to provide /usr/lib/x86_64-linux-gnu/libblas.so.3 (libblas.so.3-x86_64-linux-gnu) in auto mode 86s Setting up python3-numpy-dev:amd64 (1:2.3.4+ds-3ubuntu1) ... 86s Setting up libgfortran5:amd64 (15.2.0-7ubuntu1) ... 86s Setting up python3-legacy-cgi (2.6.4-1) ... 86s Setting up liblapack3:amd64 (3.12.1-7) ... 86s update-alternatives: using /usr/lib/x86_64-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/x86_64-linux-gnu/liblapack.so.3 (liblapack.so.3-x86_64-linux-gnu) in auto mode 86s Setting up python3-numpy (1:2.3.4+ds-3ubuntu1) ... 87s Setting up python3-pycifrw (4.4.6-4build2) ... 87s Processing triggers for man-db (2.13.1-1) ... 88s Processing triggers for libc-bin (2.42-2ubuntu2) ... 89s autopkgtest [05:53:47]: test command1: cp dictionaries/ddl.dic tests/ && python3 TestPyCIFRW.py 89s autopkgtest [05:53:47]: test command1: [----------------------- 89s .........................../usr/lib/python3.13/unittest/case.py:606: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/round_trip_test.cif' mode='w' encoding='UTF-8'> 89s if method() is not None: 89s ResourceWarning: Enable tracemalloc to get the object allocation traceback 95s .......................No folding in input string... 95s Converted 95s 12345 95s 678910 95s 95s to abc>\ 95s abc> 95s abc>12345 95s abc>678910 95s abc> 95s abc> 95s Found line folded string for prefixing... 95s Found prefix CIF> 95s "\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" 95s Found prefix abc> 95s Removed indent: '12345\n678910\n\n' 95s No folding in input string... 95s Found prefix cif>< 95s Before indenting: '12345\n678910\n\n' 95s After indenting: 'cif><\\\ncif><12345\ncif><678910\ncif><\ncif><' 95s After unindent: '12345\n678910\n\n' 95s numpy data: array(1) 95s 95s loop_ 95s _item_name_1 95s _item_name#2 95s _item_%$#3 95s _address 95s _address2 95s 1 'hello' 15.462 '1 high street' 'Ecuador' 95s 2 'good_bye' -99.34 '2 high street' 'Bolivia' 95s 3 'a space' 10804 '3 high street' 'Colombia' 95s 4 '# 4' 0.0001 '4 high st' 'Mehico' 95s _non_loop_item 'Non loop string item' 95s _number_item 15.65 95s _planet 'Saturn' 95s _satellite 'Titan' 95s _rings 'True' 95s Before: 95s 95s 95s loop_ 95s _item_name_1 95s _item_name#2 95s _item_%$#3 95s 1 'hello' 15.462 95s 2 'good_bye' -99.34 95s 3 'a space' 10804 95s 4 '# 4' 0.0001 95s _non_loop_item 'Non loop string item' 95s _number_item 15.65 95s _planet 'Saturn' 95s _satellite 'Titan' 95s _rings 'True' 95s After: 95s 95s 95s loop_ 95s _item_name_1 95s _item_%$#3 95s 1 15.462 95s 2 -99.34 95s 3 10804 95s 4 0.0001 95s _non_loop_item 'Non loop string item' 95s _number_item 15.65 95s _planet 'Saturn' 95s _satellite 'Titan' 95s _rings 'True' 95s cf.standard is None 95s ['testa', 'testb', 'testc', 'testd'] 95s Writing testa, 95s Writing testb, 95s Writing testc, 95s Writing testd, 95s All blocks output. 95s Fail value check, match only 0-6 in string 'eca234\x0c\x0baqkadlf' 95s Fail value check, match only 0-30 in string 'so far, ok, but now we have a \x80' 95s cif_core.dic2.3.1 is a DDL1 dictionary 95s WARNING: ValidCifFile will be removed in the next release. 95s cif_core.dic2.3.1 is a DDL1 dictionary 95s WARNING: ValidCifFile will be removed in the next release. 95s cif_core.dic2.3.1 is a DDL1 dictionary 95s WARNING: ValidCifFile will be removed in the next release. 95s cif_core.dic2.3.1 is a DDL1 dictionary 95s WARNING: ValidCifFile will be removed in the next release. 95s cif_core.dic2.3.1 is a DDL1 dictionary 95s WARNING: ValidCifFile will be removed in the next release. 95s cif_core.dic2.3.1 is a DDL1 dictionary 95s WARNING: ValidCifFile will be removed in the next release. 95s cif_core.dic2.3.1 is a DDL1 dictionary 95s WARNING: ValidCifFile will be removed in the next release. 95s cif_core.dic2.3.1 is a DDL1 dictionary 95s WARNING: ValidCifFile will be removed in the next release. 95s Not matched: [] 95s Validating block global, scope Datablock 95s Not matched: ['_this_item_not_dictionary', '_atom_type_not_in_dictionary_people'] 95s Validating block ii, scope Datablock 95s cif_core.dic2.3.1 is a DDL1 dictionary 95s WARNING: ValidCifFile will be removed in the next release. 95s cif_core.dic2.3.1 is a DDL1 dictionary 95s WARNING: ValidCifFile will be removed in the next release. 95s DDL_DIC3.11.05 is a DDLm dictionary 95s Import mode All applied to following frames 95s ['_units.code'] 95s COM_VAL1.4.05 is a DDLm dictionary 95s Import mode All applied to following frames 95s [] 95s Loopable cats:[] 95s Expansion list:{} 95s Expansion cat/obj values: {} 95s Keys for categories{} 95s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 95s Loopable cats:['dictionary_xref', 'dictionary_valid', 'enumeration_set', 'category_key', 'method', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias'] 95s Expansion list:{} 95s Expansion cat/obj values: {} 95s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']]} 95s Doing full dictionary initialisation 95s Target id: _import.get 95s Found explicit loop category alias: i for import 95s Target id: _dictionary_valid.application 95s DDL_DIC3.11.05 is a DDLm dictionary 95s Import mode All applied to following frames 95s ['_units.code'] 95s COM_VAL1.4.05 is a DDLm dictionary 95s Import mode All applied to following frames 95s [] 95s Loopable cats:[] 95s Expansion list:{} 95s Expansion cat/obj values: {} 95s Keys for categories{} 95s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 95s Loopable cats:['dictionary_xref', 'dictionary_valid', 'enumeration_set', 'category_key', 'method', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias'] 95s Expansion list:{} 95s Expansion cat/obj values: {} 95s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']]} 95s Doing full dictionary initialisation 95s Target id: _import.get 95s Found explicit loop category alias: i for import 95s Target id: _dictionary_valid.application 95s {'_enumeration_set.state': [('validate_looping_ddlm', {'result': False, 'bad_items': ['_description.common']}), ('validate_loop_key_ddlm', {'result': True}), ('validate_loop_membership', {'result': True})]} 95s DDL_DIC3.11.05 is a DDLm dictionary 95s Import mode All applied to following frames 95s ['_units.code'] 95s COM_VAL1.4.05 is a DDLm dictionary 95s Import mode All applied to following frames 95s [] 95s Loopable cats:[] 95s Expansion list:{} 95s Expansion cat/obj values: {} 95s Keys for categories{} 95s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 95s Loopable cats:['dictionary_xref', 'dictionary_valid', 'enumeration_set', 'category_key', 'method', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias'] 95s Expansion list:{} 95s Expansion cat/obj values: {} 95s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']]} 95s Doing full dictionary initialisation 95s Target id: _import.get 95s Found explicit loop category alias: i for import 95s Target id: _dictionary_valid.application 95s DDL_DIC3.11.05 is a DDLm dictionary 95s Import mode All applied to following frames 95s ['_units.code'] 95s COM_VAL1.4.05 is a DDLm dictionary 95s Import mode All applied to following frames 95s [] 95s Loopable cats:[] 95s Expansion list:{} 95s Expansion cat/obj values: {} 95s Keys for categories{} 97s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries... 97s Loopable cats:['dictionary_xref', 'dictionary_valid', 'enumeration_set', 'category_key', 'method', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias'] 97s Expansion list:{} 97s Expansion cat/obj values: {} 97s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']]} 97s Doing full dictionary initialisation 97s Target id: _import.get 97s Found explicit loop category alias: i for import 97s Target id: _dictionary_valid.application 97s DDL_DIC3.11.05 is a DDLm dictionary 97s Import mode All applied to following frames 97s ['_units.code'] 97s COM_VAL1.4.05 is a DDLm dictionary 97s Import mode All applied to following frames 97s [] 97s Loopable cats:[] 97s Expansion list:{} 97s Expansion cat/obj values: {} 97s Keys for categories{} 97s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 97s Loopable cats:['dictionary_xref', 'dictionary_valid', 'enumeration_set', 'category_key', 'method', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias'] 97s Expansion list:{} 97s Expansion cat/obj values: {} 97s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']]} 97s Doing full dictionary initialisation 97s Target id: _import.get 97s Found explicit loop category alias: i for import 97s Target id: _dictionary_valid.application 97s DDL_DIC3.11.05 is a DDLm dictionary 97s Import mode All applied to following frames 97s ['_units.code'] 97s COM_VAL1.4.05 is a DDLm dictionary 97s Import mode All applied to following frames 97s [] 97s Loopable cats:[] 97s Expansion list:{} 97s Expansion cat/obj values: {} 97s Keys for categories{} 97s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 97s Loopable cats:['dictionary_xref', 'dictionary_valid', 'enumeration_set', 'category_key', 'method', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias'] 97s Expansion list:{} 97s Expansion cat/obj values: {} 97s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']]} 97s Doing full dictionary initialisation 97s Target id: _import.get 97s Found explicit loop category alias: i for import 97s Target id: _dictionary_valid.application 97s CIF_CORE3.0.06 is a DDLm dictionary 97s Import mode All applied to following frames 97s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 97s TEMPL_ATTR1.4.08 is a DDLm dictionary 97s Import mode All applied to following frames 97s [] 97s Loopable cats:[] 97s Expansion list:{} 97s Expansion cat/obj values: {} 97s Keys for categories{} 97s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 97s COM_VAL1.4.05 is a DDLm dictionary 97s Import mode All applied to following frames 97s [] 97s Loopable cats:[] 97s Expansion list:{} 97s Expansion cat/obj values: {} 97s Keys for categories{} 97s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 97s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 97s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 97s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 98s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 98s CIF_CORE3.0.06 is a DDLm dictionary 98s Import mode contents applied to following frames 98s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 98s Importing following frames in mode contents 99s [('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', '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_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', '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'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', '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'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.angle_omega', [{'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'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', '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'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', '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'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', '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_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.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'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_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_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', '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'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}])] 99s TEMPL_ATTR1.4.08 is a DDLm dictionary 99s Import mode contents applied to following frames 99s [] 99s Importing following frames in mode contents 99s [] 99s Loopable cats:[] 99s Expansion list:{} 99s Expansion cat/obj values: {} 99s Keys for categories{} 99s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 99s COM_VAL1.4.05 is a DDLm dictionary 99s Import mode contents applied to following frames 99s [] 99s Importing following frames in mode contents 99s [] 99s Loopable cats:[] 99s Expansion list:{} 99s Expansion cat/obj values: {} 99s Keys for categories{} 99s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 99s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 99s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 99s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 100s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]}. 100s CIF_CORE3.0.06 is a DDLm dictionary 100s Import mode All applied to following frames 100s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 100s TEMPL_ATTR1.4.08 is a DDLm dictionary 100s Import mode All applied to following frames 100s [] 100s Loopable cats:[] 100s Expansion list:{} 100s Expansion cat/obj values: {} 100s Keys for categories{} 100s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 100s COM_VAL1.4.05 is a DDLm dictionary 100s Import mode All applied to following frames 100s [] 100s Loopable cats:[] 100s Expansion list:{} 100s Expansion cat/obj values: {} 100s Keys for categories{} 100s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 100s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 100s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 102s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 102s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 102s CIF_CORE3.0.06 is a DDLm dictionary 102s Import mode contents applied to following frames 102s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 102s Importing following frames in mode contents 102s [('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', '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_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', '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'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', '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'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.angle_omega', [{'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'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', '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'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', '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'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', '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_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.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'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_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_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', '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'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}])] 102s TEMPL_ATTR1.4.08 is a DDLm dictionary 102s Import mode contents applied to following frames 102s [] 102s Importing following frames in mode contents 102s [] 102s Loopable cats:[] 102s Expansion list:{} 102s Expansion cat/obj values: {} 102s Keys for categories{} 102s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 102s COM_VAL1.4.05 is a DDLm dictionary 102s Import mode contents applied to following frames 102s [] 102s Importing following frames in mode contents 102s [] 102s Loopable cats:[] 102s Expansion list:{} 102s Expansion cat/obj values: {} 102s Keys for categories{} 102s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 102s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 102s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 102s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 103s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 103s CIF_MER2.4 is a DDLm dictionary 103s Import mode Full applied to following frames 103s ['pd_group'] 103s Importing following frames in mode Full 103s [('pd_group', [{'file': 'cif_core_ddlm.dic', 'save': 'CIF_CORE', 'mode': 'Full'}])] 103s CIF_CORE3.0.06 is a DDLm dictionary 103s Import mode Full applied to following frames 103s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 103s Importing following frames in mode Full 104s [('_display_colour.blue', []), ('_cell.length_a_su', []), ('_diffrn_reflns.limit_k_min', []), ('_atom_sites_fract_transform.mat_13', []), ('_geom_torsion.atom_site_label_3', []), ('_atom_site_aniso.b_22_su', []), ('_atom_site_aniso.b_12', []), ('_atom_site_aniso.u_13', []), ('_atom_site_aniso.b_11_su', []), ('_refln.index_h', []), ('_atom_sites_fract_transform.mat_22', []), ('_atom_sites_cartn_transform.mat_12', []), ('_diffrn_refln.index_l', []), ('_exptl_crystal_face.index_h', []), ('_geom_hbond.atom_site_label_a', []), ('_atom_sites_fract_transform.mat_12', []), ('_atom_type_scat.hi_ang_fox_c2', []), ('_atom_sites_cartn_transform.mat_31', []), ('_geom_torsion.atom_site_label_4', []), ('_diffrn_refln.angle_phi', []), ('_diffrn_reflns_transf_matrix.22', []), ('_display_colour.red', []), ('_geom_angle.atom_site_label_1', []), ('_diffrn_orient_refln.angle_omega', []), ('_geom_hbond.site_symmetry_d', []), ('_diffrn_refln.counts_net', []), ('_atom_sites_cartn_transform.mat_11', []), ('_atom_site_aniso.u_23', []), ('_diffrn_orient_matrix.ub_33', []), ('_diffrn_refln.counts_bg_1', []), ('_model_site.symop', []), ('_diffrn_standard_refln.index_h', []), ('_diffrn_orient_matrix.ub_32', []), ('_reflns.limit_k_min', []), ('_atom_type_scat.cromer_mann_a2', []), ('_diffrn_orient_refln.index_k', []), ('_exptl_crystal_appearance.hue', []), ('_exptl_crystal_face.index_k', []), ('_atom_site.cartn_x_su', []), ('_atom_site.fract_y', []), ('_geom_torsion.atom_site_label_2', []), ('_atom_site_aniso.b_33', []), ('_atom_site.fract_y_su', []), ('_atom_site_aniso.b_33_su', []), ('_geom_angle.site_symmetry_1', []), ('_geom_hbond.atom_site_label_h', []), ('_atom_sites_fract_transform.mat_21', []), ('_diffrn_refln.counts_bg_2', []), ('_geom_bond.atom_site_label_1', []), ('_diffrn_reflns.limit_k_max', []), ('_exptl_crystal_face.diffr_phi', []), ('_atom_site.label_component_5', []), ('_geom_contact.atom_site_label_2', []), ('_geom_contact.site_symmetry_1', []), ('_atom_site_aniso.u_12', []), ('_diffrn_refln.angle_psi', []), ('_atom_site.label', []), ('_atom_type_scat.cromer_mann_b2', []), ('_atom_site.cartn_z', []), ('_atom_site_aniso.b_23_su', []), ('_diffrn_orient_refln.angle_chi', []), ('_cell.length_a', []), ('_atom_type.atomic_mass', []), ('_refln.index_k', []), ('_atom_sites_cartn_transform.mat_21', []), ('_atom_type_scat.hi_ang_fox_c3', []), ('_atom_site.label_component_1', []), ('_diffrn_reflns.limit_h_min', []), ('_cell_measurement_refln.index_k', []), ('_geom_hbond.atom_site_label_d', []), ('_diffrn_orient_matrix.ub_31', []), ('_atom_type.electron_count', []), ('_diffrn_orient_matrix.ub_13', []), ('_geom_contact.atom_site_label_1', []), ('_display_colour.hue', []), ('_atom_type_scat.dispersion_imag_cu', []), ('_diffrn_refln.angle_omega', []), ('_atom_type_scat.cromer_mann_b1', []), ('_atom_site.fract_x_su', []), ('_atom_site_aniso.b_12_su', []), ('_atom_type_scat.cromer_mann_c', []), ('_exptl_crystal_face.diffr_kappa', []), ('_model_site.display_colour', []), ('_cell.angle_alpha_su', []), ('_geom_torsion.site_symmetry_1', []), ('_atom_type_scat.dispersion_real_mo', []), ('_atom_sites_fract_transform.vec_1', []), ('_atom_sites_fract_transform.mat_32', []), ('_reflns.limit_l_min', []), ('_atom_site_aniso.b_11', []), ('_atom_site_aniso.b_13_su', []), ('_space_group.name_h-m_ref', []), ('_diffrn_refln.counts_peak', []), ('_atom_site_aniso.b_22', []), ('_atom_site.cartn_y_su', []), ('_diffrn_orient_refln.angle_psi', []), ('_atom_site.fract_z_su', []), ('_diffrn_orient_matrix.ub_11', []), ('_atom_type.element_symbol', []), ('_diffrn_reflns.limit_l_min', []), ('_diffrn_reflns_transf_matrix.11', []), ('_cell.angle_beta', []), ('_diffrn_reflns_transf_matrix.33', []), ('_geom_contact.site_symmetry_2', []), ('_reflns.limit_k_max', []), ('_atom_sites_fract_transform.vec_3', []), ('_diffrn_refln.index_h', []), ('_atom_site_aniso.u_22_su', []), ('_atom_site_aniso.u_33_su', []), ('_exptl_crystal_face.index_l', []), ('_geom_bond.atom_site_label_2', []), ('_diffrn_reflns_transf_matrix.32', []), ('_cell.length_c_su', []), ('_diffrn_refln.angle_theta', []), ('_atom_site.fract_z', []), ('_atom_site_aniso.u_13_su', []), ('_diffrn_orient_matrix.ub_23', []), ('_atom_sites_cartn_transform.mat_23', []), ('_reflns.limit_h_max', []), ('_diffrn_reflns_transf_matrix.21', []), ('_atom_site.label_component_6', []), ('_atom_site.cartn_z_su', []), ('_atom_type_scat.cromer_mann_a1', []), ('_cell.angle_gamma_su', []), ('_diffrn_refln.index_k', []), ('_geom_angle.site_symmetry_3', []), ('_geom_torsion.site_symmetry_3', []), ('_atom_sites_fract_transform.mat_31', []), ('_cell.angle_beta_su', []), ('_atom_type.atomic_number', []), ('_atom_type.display_colour', []), ('_geom_hbond.site_symmetry_h', []), ('_cell_measurement_refln.index_h', []), ('_diffrn_refln.angle_chi', []), ('_atom_site_aniso.u_12_su', []), ('_diffrn_orient_matrix.ub_21', []), ('_cell_measurement_refln.index_l', []), ('_refln.index_l', []), ('_atom_type_scat.dispersion_real_cu', []), ('_atom_type_scat.hi_ang_fox_c1', []), ('_geom_bond.site_symmetry_2', []), ('_diffrn_reflns.limit_h_max', []), ('_atom_site.cartn_y', []), ('_geom_bond.site_symmetry_1', []), ('_geom_torsion.site_symmetry_4', []), ('_exptl_crystal_face.diffr_chi', []), ('_diffrn_reflns_transf_matrix.12', []), ('_geom_torsion.site_symmetry_2', []), ('_atom_site_aniso.b_13', []), ('_atom_site_aniso.b_23', []), ('_atom_sites_cartn_transform.mat_22', []), ('_cell.length_b', []), ('_diffrn_reflns_transf_matrix.13', []), ('_atom_sites_fract_transform.mat_33', []), ('_atom_site_aniso.u_33', []), ('_diffrn_orient_refln.angle_theta', []), ('_atom_sites_fract_transform.mat_11', []), ('_display_colour.green', []), ('_atom_type.radius_bond', []), ('_diffrn_orient_matrix.ub_22', []), ('_atom_type_scat.cromer_mann_a4', []), ('_atom_site.label_component_4', []), ('_atom_sites_cartn_transform.vec_3', []), ('_atom_sites_cartn_transform.mat_32', []), ('_diffrn_orient_matrix.ub_12', []), ('_diffrn_orient_refln.index_h', []), ('_atom_type_scat.dispersion_imag_mo', []), ('_reflns.limit_h_min', []), ('_cell.length_b_su', []), ('_diffrn_reflns.limit_l_max', []), ('_cell.length_c', []), ('_geom_torsion.atom_site_label_1', []), ('_atom_site_aniso.u_23_su', []), ('_atom_site_aniso.u_11_su', []), ('_diffrn_source.target', []), ('_atom_site.label_component_0', []), ('_atom_site.label_component_3', []), ('_atom_sites_fract_transform.mat_23', []), ('_atom_sites_cartn_transform.vec_2', []), ('_atom_site.fract_x', []), ('_cell.angle_alpha', []), ('_diffrn_orient_refln.angle_phi', []), ('_atom_site.label_component_2', []), ('_diffrn_orient_refln.index_l', []), ('_diffrn_standard_refln.index_k', []), ('_geom_angle.site_symmetry_2', []), ('_diffrn_standard_refln.index_l', []), ('_atom_sites_cartn_transform.mat_13', []), ('_diffrn_reflns_transf_matrix.31', []), ('_diffrn_reflns_transf_matrix.23', []), ('_atom_type_scat.hi_ang_fox_c0', []), ('_atom_type_scat.cromer_mann_b4', []), ('_geom_angle.atom_site_label_3', []), ('_reflns.limit_l_max', []), ('_diffrn_refln.counts_total', []), ('_cell.angle_gamma', []), ('_exptl_crystal_face.diffr_psi', []), ('_atom_type_scat.cromer_mann_a3', []), ('_diffrn_refln.angle_kappa', []), ('_space_group.name_schoenflies', []), ('_atom_sites_fract_transform.vec_2', []), ('_atom_site_aniso.u_11', []), ('_geom_hbond.site_symmetry_a', []), ('_atom_type_scat.cromer_mann_b3', []), ('_atom_sites_cartn_transform.vec_1', []), ('_diffrn_orient_refln.angle_kappa', []), ('_atom_site_aniso.u_22', []), ('_atom_site.cartn_x', []), ('_atom_sites_cartn_transform.mat_33', [])]. 104s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 104s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 104s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 104s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 104s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/cif_core_ddlm.dic to cached dictionaries 104s Loopable cats:['refln', 'pd_block_diffractogram', 'pd_calc'] 104s Expansion list:{} 104s Expansion cat/obj values: {} 104s Keys for categories{'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l', '_pd_refln.phase_id']], 'pd_block_diffractogram': [['_pd_block_diffractogram.id']], 'pd_calc': [['_pd_calc.point_id']]} 105s CIF_CORE3.0.06 is a DDLm dictionary 105s Import mode All applied to following frames 105s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 105s TEMPL_ATTR1.4.08 is a DDLm dictionary 105s Import mode All applied to following frames 105s [] 105s Loopable cats:[] 105s Expansion list:{} 105s Expansion cat/obj values: {} 105s Keys for categories{} 105s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 105s COM_VAL1.4.05 is a DDLm dictionary 105s Import mode All applied to following frames 105s [] 105s Loopable cats:[] 105s Expansion list:{} 105s Expansion cat/obj values: {} 105s Keys for categories{} 105s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 105s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 105s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 106s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 106s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 106s CIF_CORE3.0.06 is a DDLm dictionary 106s Import mode contents applied to following frames 106s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 106s Importing following frames in mode contents 107s [('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', '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_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', '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'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', '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'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.angle_omega', [{'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'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', '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'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', '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'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', '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_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.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'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_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_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', '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'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}])] 107s TEMPL_ATTR1.4.08 is a DDLm dictionary 107s Import mode contents applied to following frames 107s [] 107s Importing following frames in mode contents 107s [] 107s Loopable cats:[] 107s Expansion list:{} 107s Expansion cat/obj values: {} 107s Keys for categories{} 107s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 107s COM_VAL1.4.05 is a DDLm dictionary 107s Import mode contents applied to following frames 107s [] 107s Importing following frames in mode contents 107s [] 107s Loopable cats:[] 107s Expansion list:{} 107s Expansion cat/obj values: {} 107s Keys for categories{} 107s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 107s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 107s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 107s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 107s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_l..abel_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]}..../usr/lib/python3.13/unittest/case.py:606: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif2goodtest_1.2.cif' mode='w' encoding='UTF-8'> 107s if method() is not None: 107s ResourceWarning: Enable tracemalloc to get the object allocation traceback 108s ......... 108s Writing Test, 108s WARNING: following blocks not output: ['savelevel1', 'savelevel2'] 108s The comma is ok if, the quotes 108s are ok 108s Writing Test, 108s All blocks output. 108s Result: [['i', 4.2], ['j', 1.5], ['lmnop', -4.5]] 108s ['Real', 'Real', 'Real'] 108s ['Real', ['Integer', 'Real'], 'Real'] 108s CIF_CORE3.0.06 is a DDLm dictionary 108s Import mode All applied to following frames 108s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 108s TEMPL_ATTR1.4.08 is a DDLm dictionary 108s Import mode All applied to following frames 108s [] 108s Loopable cats:[] 108s Expansion list:{} 108s Expansion cat/obj values: {} 108s Keys for categories{} 108s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 108s COM_VAL1.4.05 is a DDLm dictionary 108s Import mode All applied to following frames 108s [] 108s Loopable cats:[] 108s Expansion list:{} 108s Expansion cat/obj values: {} 108s Keys for categories{} 108s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 108s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 108s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 108s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 108s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 108s Doing full dictionary initialisation 108s Target id: _refln.d_spacing 108s Target id: _cell.reciprocal_angle_beta 108s Found explicit loop category alias: c for cell 108s Target id: _atom_site.site_symmetry_multiplicity 108s Found explicit loop category alias: a for atom_site 108s Target id: _diffrn_reflns.limit_min 108s Found explicit loop category alias: t for diffrn_reflns 108s Target id: _refine_ls.f_calc_precision 108s Target id: _atom_type_scat.hi_ang_fox_coeffs 108s Found explicit loop category alias: t for atom_type_scat 108s Target id: _exptl_crystal.density_diffrn 108s Target id: _cell.reciprocal_angle_alpha 108s Found explicit loop category alias: c for cell 108s Target id: _atom_sites_cartn_transform.mat_12 108s Target id: _space_group_symop.rt 108s Target id: _atom_sites_cartn_transform.mat_31 108s Target id: _diffrn_standard_refln.hkl 108s Found explicit loop category alias: d for diffrn_standard_refln 108s Target id: _refln.b_calc 108s Target id: _reflns.limit_max 108s Found explicit loop category alias: t for reflns 108s Target id: _atom_sites_cartn_transform.vector 108s Target id: _atom_sites_cartn_transform.mat_11 108s Target id: _cell.orthogonal_matrix 108s Found explicit loop category alias: c for cell 108s Target id: _atom_site.tensor_beta 108s Found explicit loop category alias: a for atom_site 108s Target id: _atom_type_scat.cromer_mann_coeffs 108s Found explicit loop category alias: t for atom_type_scat 108s Target id: _atom_site_aniso.matrix_u 108s Found explicit loop category alias: a for atom_site_aniso 108s Target id: _atom_type_scat.dispersion_real 108s Found explicit loop category alias: q for atom_type_scat 108s Target id: _refln.f_squared_meas_su 108s Target id: _refln.b_meas 108s Target id: _diffrn_reflns_transf_matrix.tij 108s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 108s Target id: _display_colour.rgb 108s Found explicit loop category alias: c for display_colour 108s Target id: _atom_site.type_symbol 108s Target id: _refln.form_factor_table 108s Found explicit loop category alias: r for refln 108s Target id: _refine_ls.r_factor_all 108s Target id: _refine_diff.density_rms 108s Target id: _atom_type.key 108s Target id: _model_site.adp_matrix_beta 108s Found explicit loop category alias: m for model_site 108s Set sub_subject to atom_site 108s Set sub_subject to space_group_symop 108s Target id: _atom_sites_cartn_transform.mat_21 108s Target id: _model_site.radius_bond 108s Found explicit loop category alias: m for model_site 108s Found category used as item tag: subscribing 108s Set sub_subject to atom_type 108s Target id: _cell.reciprocal_vector_b 108s Found explicit loop category alias: c for cell 108s Target id: _cell.convert_uiso_to_uij 108s Found explicit loop category alias: c for cell 108s Target id: _geom_angle.value 108s Found explicit loop category alias: a for geom_angle 108s Found category used as item tag: subscribing 108s Set sub_subject to atom_site 108s Target id: _refln.f_meas_su 108s Target id: _cell.reciprocal_length_a 108s Target id: _cell.metric_tensor 108s Found explicit loop category alias: c for cell 108s Target id: _model_site.type_symbol 108s Target id: _space_group.crystal_system 108s Target id: _model_site.adp_eigen_system 108s Target id: _diffrn_orient_refln.hkl 108s Found explicit loop category alias: a for diffrn_orient_refln 108s Target id: _atom_site.cartn_xyz 108s Found explicit loop category alias: a for atom_site 108s Target id: _atom_site_aniso.type_symbol 108s Target id: _model_site.cartn_xyz 108s Found explicit loop category alias: m for model_site 108s Target id: _cell.vector_a 108s Target id: _geom_hbond.angle_dha 108s Found explicit loop category alias: a for geom_hbond 108s Found category used as item tag: subscribing 108s Set sub_subject to atom_site 108s Target id: _refln.phase_calc 108s Target id: _atom_type.number_in_cell 108s Found explicit loop category alias: t for atom_type 108s Target id: _refln.f_complex 108s Found explicit loop category alias: r for refln 108s Found category used as item tag: subscribing 108s Set sub_subject to atom_type_scat 108s Target id: _space_group.multiplicity 108s Target id: model_site 108s Found category used as item tag: subscribing 108s Set sub_subject to atom_type 108s Found category used as item tag: subscribing 108s Set sub_subject to atom_type 108s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 108s atomlist = list() 108s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 108s print('names in cat = %s' % repr(__pyallitems)) 108s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 108s print('names in cat -> %s' % repr(__pycitems)) 108s if len(__pycitems)==0: 108s __pydummy = ciffile['_atom_site.label'] 108s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 108s print('After category creation, names in cat ->' + repr(__pycitems)) 108s 108s __loop_range1 = range(len(ciffile[__pycitems[0]])) 108s for __pi1 in __loop_range1: 108s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 108s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 108s 108s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 108s 108s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 108s 108s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 108s 108s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 108s 108s 108s molelist = list() 108s dmin = ciffile['_geom.bond_distance_min'] 108s m = 0 108s n = 0 108s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 108s if m1!=0: 108s continue 108s 108s m = drel_runtime.aug_add(m,1) 108s 108s n = drel_runtime.aug_add(n,1) 108s 108s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 108s 108s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 108s 108s while True: 108s connect = "no" 108s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 108s if m2!=m: 108s continue 108s 108s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 108s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 108s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 108s print('names in cat = %s' % repr(__pyallitems)) 108s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 108s print('names in cat -> %s' % repr(__pycitems)) 108s if len(__pycitems)==0: 108s __pydummy = ciffile['_space_group_symop.id'] 108s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 108s print('After category creation, names in cat ->' + repr(__pycitems)) 108s 108s __loop_range2 = range(len(ciffile[__pycitems[0]])) 108s for ns in __loop_range2: 108s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 108s bxyz,tran = Closest( axyz,a2,ciffile) 108s 108s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 108s 108s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 108s 108s if d>dmin and d %s' % repr(__pycitems)) 108s if len(__pycitems)==0: 108s __pydummy = ciffile['_model_site.label'] 108s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 108s print('After category creation, names in cat ->' + repr(__pycitems)) 108s 108s __loop_range1 = range(len(ciffile[__pycitems[0]])) 108s for i in __loop_range1: 108s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 108s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 108s print('names in cat = %s' % repr(__pyallitems)) 108s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 108s print('names in cat -> %s' % repr(__pycitems)) 108s if len(__pycitems)==0: 108s __pydummy = ciffile['_model_site.label'] 108s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 108s print('After category creation, names in cat ->' + repr(__pycitems)) 108s 108s __loop_range2 = range(len(ciffile[__pycitems[0]])) 108s for j in __loop_range2: 108s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 108s continue 108s 108s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 108s 108s d1 = numpy.linalg.norm( v1) 108s 108s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 108s continue 108s 108s 108s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 108s 108s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 108s print('names in cat = %s' % repr(__pyallitems)) 108s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 108s print('names in cat -> %s' % repr(__pycitems)) 108s if len(__pycitems)==0: 108s __pydummy = ciffile['_model_site.label'] 108s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 108s print('After category creation, names in cat ->' + repr(__pycitems)) 108s 108s __loop_range3 = range(len(ciffile[__pycitems[0]])) 108s __loop_range3 = [a for a in __loop_range3 if a > j] 108s for k in __loop_range3: 108s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 108s continue 108s 108s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 108s 108s d2 = numpy.linalg.norm( v2) 108s 108s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 108s continue 108s 108s 108s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 108s 108s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 108s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 108s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 108s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 108s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 108s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 108s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 108s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 108s 108s 108s 108s 108s 108s 108s 108s 108s Target id: _space_group_symop.r 108s Target id: _atom_site.fract_xyz 108s Found explicit loop category alias: a for atom_site 108s Target id: _refln.hkl 108s Found explicit loop category alias: r for refln 108s Target id: _cell.reciprocal_length_b 108s Target id: _model_site.fract_xyz 108s Found explicit loop category alias: m for model_site 108s Found category used as item tag: subscribing 108s Set sub_subject to atom_site 108s Target id: _cell.reciprocal_length_c 108s Target id: _cell.reciprocal_orthogonal_matrix 108s Target id: _cell.reciprocal_metric_tensor 108s Found explicit loop category alias: c for cell 108s Target id: _cell.vector_c 108s Target id: _refln.sin_theta_over_lambda 108s Found explicit loop category alias: r for refln 108s Target id: _cell.reciprocal_vector_c 108s Found explicit loop category alias: c for cell 108s Target id: _atom_sites_cartn_transform.mat_23 108s Target id: _space_group_symop.seitz_matrix 108s Target id: _atom_sites_cartn_transform.matrix 108s Target id: _cell.vector_b 108s Target id: _exptl_crystal.colour 108s Target id: _geom_hbond.distance_da 108s Found explicit loop category alias: g for geom_hbond 108s Found category used as item tag: subscribing 108s Set sub_subject to atom_site 108s Found category used as item tag: subscribing 108s Set sub_subject to atom_site 108s Target id: _atom_type.radius_contact 108s Target id: _refine_diff.density_max 108s Target id: geom_bond 108s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 108s dmin = ciffile['_geom.bond_distance_min'] 108s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 108s print('names in cat = %s' % repr(__pyallitems)) 108s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 108s print('names in cat -> %s' % repr(__pycitems)) 108s if len(__pycitems)==0: 108s __pydummy = ciffile['_model_site.label'] 108s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 108s print('After category creation, names in cat ->' + repr(__pycitems)) 108s 108s __loop_range1 = range(len(ciffile[__pycitems[0]])) 108s for i in __loop_range1: 108s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 108s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 108s print('names in cat = %s' % repr(__pyallitems)) 108s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 108s print('names in cat -> %s' % repr(__pycitems)) 108s if len(__pycitems)==0: 108s __pydummy = ciffile['_model_site.label'] 108s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 108s print('After category creation, names in cat ->' + repr(__pycitems)) 108s 108s __loop_range2 = range(len(ciffile[__pycitems[0]])) 108s for j in __loop_range2: 108s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 108s continue 108s 108s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 108s 108s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 108s continue 108s 108s 108s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 108s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 108s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 108s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 108s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 108s 108s 108s 108s 108s 108s 108s Target id: _diffrn_refln.hkl 108s Found explicit loop category alias: a for diffrn_refln 108s Target id: _cell.atomic_mass 108s Target id: _atom_type_scat.dispersion_imag 108s Found explicit loop category alias: q for atom_type_scat 108s Target id: _atom_sites_cartn_transform.mat_22 108s Target id: _geom_hbond.distance_ha 108s Found explicit loop category alias: g for geom_hbond 108s Found category used as item tag: subscribing 108s Set sub_subject to atom_site 108s Found category used as item tag: subscribing 108s Set sub_subject to atom_site 108s Target id: _reflns_shell.d_res_limits 108s Found explicit loop category alias: s for reflns_shell 108s Target id: _cell.convert_uij_to_betaij 108s Found explicit loop category alias: c for cell 108s Target id: _cell.reciprocal_angle_gamma 108s Found explicit loop category alias: c for cell 108s Target id: _refln.f_squared_calc 108s Target id: _refln.f_squared_meas 108s Target id: _refln.a_calc 108s Target id: _space_group_symop.t 108s Target id: _cell.volume 108s Found explicit loop category alias: c for cell 108s Target id: _atom_sites_fract_transform.matrix 108s Found explicit loop category alias: a for atom_sites_fract_transform 108s Target id: _refine_diff.density_min 108s Target id: _model_site.radius_contact 108s Found explicit loop category alias: m for model_site 108s Found category used as item tag: subscribing 108s Set sub_subject to atom_type 108s Target id: _atom_sites_cartn_transform.mat_32 108s Target id: _reflns.limit_min 108s Found explicit loop category alias: t for reflns 108s Target id: atom_type 108s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 108s typelist = list() 108s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 108s print('names in cat = %s' % repr(__pyallitems)) 108s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 108s print('names in cat -> %s' % repr(__pycitems)) 108s if len(__pycitems)==0: 108s __pydummy = ciffile['_atom_site.label'] 108s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 108s print('After category creation, names in cat ->' + repr(__pycitems)) 108s 108s __loop_range1 = range(len(ciffile[__pycitems[0]])) 108s for __pi1 in __loop_range1: 108s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 108s if type not in typelist: 108s typelist = drel_runtime.aug_append(typelist,type) 108s 108s 108s 108s for type in copy(typelist): 108s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 108s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 108s 108s 108s 108s Target id: _geom_contact.distance 108s Found explicit loop category alias: c for geom_contact 108s Found category used as item tag: subscribing 108s Set sub_subject to atom_site 108s Target id: _exptl_crystal.f_000 108s Target id: _atom_type_scat.dispersion 108s Found explicit loop category alias: s for atom_type_scat 108s Target id: geom_torsion 108s Syntax error at position 1410, line 4773 token =, value = 108s Surrounding text: .atom_site_label_1 = m1.label 108s .atom_site_label_2 *= m2.label 108s .atom_site_label_3 = m3.label 108s 108s Syntax error in method for geom_torsion; leaving as is 108s ("", 'SyntaxError()') 108s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 108s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 108s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 108s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 108s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 108s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 108s tok = call_errorfunc(self.errorfunc, errtoken, self) 108s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 108s r = errorfunc(token) 108s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 108s raise SyntaxError 108s None 108s Target id: _diffrn_reflns.limit_max 108s Found explicit loop category alias: t for diffrn_reflns 108s Target id: _atom_sites_cartn_transform.mat_13 108s Target id: _geom_bond.distance 108s Found explicit loop category alias: b for geom_bond 108s Found category used as item tag: subscribing 108s Set sub_subject to atom_site 108s Target id: _atom_site_aniso.matrix_b 108s Found explicit loop category alias: a for atom_site_aniso 108s Target id: _space_group_symop.id 108s Target id: _refln.f_meas 108s Target id: _cell_measurement_refln.hkl 108s Found explicit loop category alias: c for cell_measurement_refln 108s Target id: _geom_hbond.distance_dh 108s Found explicit loop category alias: g for geom_hbond 108s Found category used as item tag: subscribing 108s Set sub_subject to atom_site 108s Found category used as item tag: subscribing 108s Set sub_subject to atom_site 108s Target id: _exptl_crystal_face.hkl 108s Found explicit loop category alias: f for exptl_crystal_face 108s Target id: _atom_sites_fract_transform.vector 108s Found explicit loop category alias: t for atom_sites_fract_transform 108s Target id: _diffrn_orient_matrix.ubij 108s Found explicit loop category alias: o for diffrn_orient_matrix 108s Target id: _refln.intensity_calc 108s Target id: geom_contact 108s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 108s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 108s print('names in cat = %s' % repr(__pyallitems)) 108s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 108s print('names in cat -> %s' % repr(__pycitems)) 108s if len(__pycitems)==0: 108s __pydummy = ciffile['_model_site.label'] 108s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 108s print('After category creation, names in cat ->' + repr(__pycitems)) 108s 108s __loop_range1 = range(len(ciffile[__pycitems[0]])) 108s for __pi1 in __loop_range1: 108s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 108s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 108s 108s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 108s print('names in cat = %s' % repr(__pyallitems)) 108s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 108s print('names in cat -> %s' % repr(__pycitems)) 108s if len(__pycitems)==0: 108s __pydummy = ciffile['_model_site.label'] 108s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 108s print('After category creation, names in cat ->' + repr(__pycitems)) 108s 108s __loop_range2 = range(len(ciffile[__pycitems[0]])) 108s for __pi2 in __loop_range2: 108s if ciffile["_model_site.symop"][__pi2]!='1_555': 108s continue 108s 108s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 108s 108s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 108s 108s label = ciffile["_model_site.label"][__pi2] 108s 108s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 108s print('names in cat = %s' % repr(__pyallitems)) 108s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 108s print('names in cat -> %s' % repr(__pycitems)) 108s if len(__pycitems)==0: 108s __pydummy = ciffile['_space_group_symop.id'] 108s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 108s print('After category creation, names in cat ->' + repr(__pycitems)) 108s 108s __loop_range3 = range(len(ciffile[__pycitems[0]])) 108s for ns in __loop_range3: 108s 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]) 108s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 108s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 108s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 108s tran = list( StarList([i,j,k])) 108s bxyz = drel_runtime.drel_add(axyz,tran) 108s 108s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 108s 108s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 108s 108s if dradc: 108s continue 108s 108s 108s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 108s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 108s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 108s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 108s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 108s 108s 108s 108s 108s 108s 108s 108s 108s 108s 108s 109s 109s Target id: _atom_sites_cartn_transform.mat_33 109s 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 }"] 109s 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 }'] 109s 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 }"] 109s 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 }"] 109s 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 }'] 109s 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 }'] 109s 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 }"] 109s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 109s def SymLat (s,ciffile): 109s if s[0]==' ': 109s v = StarList([5,5,5]) 109s 109s else: 109s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 109s 109s SymLat = numpy.subtract(v,5) 109s 109s 109s return SymLat 109s 109s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 109s def SeitzFromJones (j,ciffile): 109s joneschrs = "123456xyz/,+- " 109s 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') 109s 109s axis = 0 109s 109s sign = 1 109s 109s inum = 0 109s 109s for i in range(0,numpy.subtract(len( j),1)+1,1): 109s c = j[i] 109s if c not in joneschrs: 109s print( 'illegal char in symmetry xyz') 109s 109s 109s if c==' ': 109s continue 109s 109s 109s if c==',': 109s axis = drel_runtime.aug_add(axis,1) 109s inum = 0 109s 109s sign = 1 109s 109s 109s elif c=='+': 109s sign = drel_runtime.drel_dot(+1,1) 109s 109s elif c=='-': 109s sign = drel_runtime.drel_dot(-1,1) 109s 109s elif c=='x': 109s s[axis,0] = sign 109s 109s elif c=='y': 109s s[axis,1] = sign 109s 109s elif c=='z': 109s s[axis,2] = sign 109s 109s else: 109s if inum==0: 109s m = int( c) 109s 109s if inum==1 and c!='/': 109s print( 'illegal num in symmetry xyz') 109s 109s 109s if inum==2: 109s n = int( c) 109s if n==5: 109s print( 'illegal translation in symmetry xyz') 109s 109s 109s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 109s 109s sign = 1 109s 109s 109s 109s inum = drel_runtime.aug_add(inum,1) 109s 109s 109s 109s 109s 109s SeitzFromJones = s 109s 109s 109s return SeitzFromJones 109s 109s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 109s def Symop (n,t,ciffile): 109s d = drel_runtime.drel_add(t,5) 109s 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])) 109s 109s 109s return Symop 109s 109s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 109s def SymKey (s,ciffile): 109s if s=='.': 109s n = 1 109s 109s else: 109s n = int( s[0]) 109s 109s SymKey = n 109s 109s 109s return SymKey 109s 109s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 109s def Closest (v,w,ciffile): 109s d = numpy.subtract(v,w) 109s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 109s 109s Closest = list( [drel_runtime.drel_add(v,t),t]) 109s 109s 109s return Closest 109s 109s Set sub_subject to space_group_symop 109s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 109s def SymEquiv (c,x,ciffile): 109s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 109s 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)) 109s 109s 109s return SymEquiv 109s 109s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 109s def AtomType (s,ciffile): 109s m = len( s) 109s n = 1 109s 109s if m>1 and s[1] not in '0123456789': 109s n = 2 109s 109s 109s if m>2 and s[2] in '+-': 109s n = 3 109s 109s 109s if m>3 and s[3] in '+-': 109s n = 4 109s 109s 109s AtomType = s[0:n] 109s 109s 109s return AtomType 109s 109s _cell.volume: is_value False provide_value False value '635.3' 109s CalcOldAlias target is '635.3' 109s All recursive calls will set allow_defaults to False 109s Recursion watch: call stack: ['_cell_volume'] 109s Aliases for _cell_volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 109s Executing function for _cell.volume: 109s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a'] 109s Aliases for _cell.vector_a: [] 109s Executing function for _cell.vector_a: 109s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 109s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 109s Executing function for _cell.orthogonal_matrix: 109s _cell.length_a: is_value False provide_value True value '11.520(12)' 109s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 109s Multiply 11.52 and 0.9998942911478927 109s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 109s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 109s Executing function for _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. 109s /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. 109s return numpy.matrix(input_arg),True 109s /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. 109s return matrix(data, dtype=dtype, copy=False) 110s . 110s _cell.angle_alpha: is_value False provide_value True value '90.00000' 110s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 110s Multiply 6.123233995736766e-17 and -0.014539825647274367 110s _cell.angle_gamma: is_value False provide_value True value '90.00000' 110s _cell.angle_alpha: is_value False provide_value True value '90.00000' 110s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 110s Multiply 1.0 and 0.9998942911478927 110s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 110s Multiply 11.518782234023725 and 1.0 110s _cell.length_a: is_value False provide_value True value '11.520(12)' 110s Multiply -1 and 11.52 110s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 110s Multiply -11.52 and 0.9998942911478927 110s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 110s Multiply -11.518782234023725 and -1.6081226496766364e-16 110s _cell.length_b: is_value False provide_value True value '11.210(11)' 110s _cell.angle_alpha: is_value False provide_value True value '90.00000' 110s Multiply 11.21 and 1.0 110s _cell.length_a: is_value False provide_value True value '11.520(12)' 110s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 110s Multiply 11.52 and -0.014539825647274367 110s _cell.length_b: is_value False provide_value True value '11.210(11)' 110s _cell.angle_alpha: is_value False provide_value True value '90.00000' 110s Multiply 11.21 and 6.123233995736766e-17 110s _cell.length_c: is_value False provide_value True value '4.920(5)' 110s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 110s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 110s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 110s Recursion watch: call stack: ['_cell_volume', '_cell.vector_b'] 110s Aliases for _cell.vector_b: [] 110s Executing function for _cell.vector_b: 110s _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]] 110s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 110s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 110s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 110s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 110s Recursion watch: call stack: ['_cell_volume', '_cell.vector_c'] 110s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 110s Executing function for _cell.vector_c: 110s _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]] 110s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 110s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 110s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 110s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 110s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 110s Set _cell_volume to derived value 635.2977003095574 110s CIF_CORE3.0.06 is a DDLm dictionary 110s Import mode All applied to following frames 110s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 110s TEMPL_ATTR1.4.08 is a DDLm dictionary 110s Import mode All applied to following frames 110s [] 110s Loopable cats:[] 110s Expansion list:{} 110s Expansion cat/obj values: {} 110s Keys for categories{} 110s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 110s COM_VAL1.4.05 is a DDLm dictionary 110s Import mode All applied to following frames 110s [] 110s Loopable cats:[] 110s Expansion list:{} 110s Expansion cat/obj values: {} 110s Keys for categories{} 110s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 110s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 110s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 110s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 110s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 110s Doing full dictionary initialisation 110s Target id: _refln.d_spacing 110s Target id: _cell.reciprocal_angle_beta 110s Found explicit loop category alias: c for cell 110s Target id: _atom_site.site_symmetry_multiplicity 110s Found explicit loop category alias: a for atom_site 110s Target id: _diffrn_reflns.limit_min 110s Found explicit loop category alias: t for diffrn_reflns 110s Target id: _refine_ls.f_calc_precision 110s Target id: _atom_type_scat.hi_ang_fox_coeffs 110s Found explicit loop category alias: t for atom_type_scat 110s Target id: _exptl_crystal.density_diffrn 110s Target id: _cell.reciprocal_angle_alpha 110s Found explicit loop category alias: c for cell 110s Target id: _atom_sites_cartn_transform.mat_12 110s Target id: _space_group_symop.rt 110s Target id: _atom_sites_cartn_transform.mat_31 110s Target id: _diffrn_standard_refln.hkl 110s Found explicit loop category alias: d for diffrn_standard_refln 110s Target id: _refln.b_calc 110s Target id: _reflns.limit_max 110s Found explicit loop category alias: t for reflns 110s Target id: _atom_sites_cartn_transform.vector 110s Target id: _atom_sites_cartn_transform.mat_11 110s Target id: _cell.orthogonal_matrix 110s Found explicit loop category alias: c for cell 110s Target id: _atom_site.tensor_beta 110s Found explicit loop category alias: a for atom_site 110s Target id: _atom_type_scat.cromer_mann_coeffs 110s Found explicit loop category alias: t for atom_type_scat 110s Target id: _atom_site_aniso.matrix_u 110s Found explicit loop category alias: a for atom_site_aniso 110s Target id: _atom_type_scat.dispersion_real 110s Found explicit loop category alias: q for atom_type_scat 110s Target id: _refln.f_squared_meas_su 110s Target id: _refln.b_meas 110s Target id: _diffrn_reflns_transf_matrix.tij 110s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 110s Target id: _display_colour.rgb 110s Found explicit loop category alias: c for display_colour 110s Target id: _atom_site.type_symbol 110s Target id: _refln.form_factor_table 110s Found explicit loop category alias: r for refln 110s Target id: _refine_ls.r_factor_all 110s Target id: _refine_diff.density_rms 110s Target id: _atom_type.key 110s Target id: _model_site.adp_matrix_beta 110s Found explicit loop category alias: m for model_site 110s Set sub_subject to atom_site 110s Set sub_subject to space_group_symop 110s Target id: _atom_sites_cartn_transform.mat_21 110s Target id: _model_site.radius_bond 110s Found explicit loop category alias: m for model_site 110s Found category used as item tag: subscribing 110s Set sub_subject to atom_type 110s Target id: _cell.reciprocal_vector_b 110s Found explicit loop category alias: c for cell 110s Target id: _cell.convert_uiso_to_uij 110s Found explicit loop category alias: c for cell 110s Target id: _geom_angle.value 110s Found explicit loop category alias: a for geom_angle 110s Found category used as item tag: subscribing 110s Set sub_subject to atom_site 110s Target id: _refln.f_meas_su 110s Target id: _cell.reciprocal_length_a 110s Target id: _cell.metric_tensor 110s Found explicit loop category alias: c for cell 110s Target id: _model_site.type_symbol 110s Target id: _space_group.crystal_system 110s Target id: _model_site.adp_eigen_system 110s Target id: _diffrn_orient_refln.hkl 110s Found explicit loop category alias: a for diffrn_orient_refln 110s Target id: _atom_site.cartn_xyz 110s Found explicit loop category alias: a for atom_site 110s Target id: _atom_site_aniso.type_symbol 110s Target id: _model_site.cartn_xyz 110s Found explicit loop category alias: m for model_site 110s Target id: _cell.vector_a 110s Target id: _geom_hbond.angle_dha 110s Found explicit loop category alias: a for geom_hbond 110s Found category used as item tag: subscribing 110s Set sub_subject to atom_site 110s Target id: _refln.phase_calc 110s Target id: _atom_type.number_in_cell 110s Found explicit loop category alias: t for atom_type 110s Target id: _refln.f_complex 110s Found explicit loop category alias: r for refln 110s Found category used as item tag: subscribing 110s Set sub_subject to atom_type_scat 110s Target id: _space_group.multiplicity 110s Target id: model_site 110s Found category used as item tag: subscribing 110s Set sub_subject to atom_type 110s Found category used as item tag: subscribing 110s Set sub_subject to atom_type 110s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 110s atomlist = list() 110s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 110s print('names in cat = %s' % repr(__pyallitems)) 110s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 110s print('names in cat -> %s' % repr(__pycitems)) 110s if len(__pycitems)==0: 110s __pydummy = ciffile['_atom_site.label'] 110s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 110s print('After category creation, names in cat ->' + repr(__pycitems)) 110s 110s __loop_range1 = range(len(ciffile[__pycitems[0]])) 110s for __pi1 in __loop_range1: 110s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 110s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 110s 110s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 110s 110s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 110s 110s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 110s 110s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 110s 110s 110s molelist = list() 110s dmin = ciffile['_geom.bond_distance_min'] 110s m = 0 110s n = 0 110s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 110s if m1!=0: 110s continue 110s 110s m = drel_runtime.aug_add(m,1) 110s 110s n = drel_runtime.aug_add(n,1) 110s 110s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 110s 110s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 110s 110s while True: 110s connect = "no" 110s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 110s if m2!=m: 110s continue 110s 110s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 110s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 110s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 110s print('names in cat = %s' % repr(__pyallitems)) 110s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 110s print('names in cat -> %s' % repr(__pycitems)) 110s if len(__pycitems)==0: 110s __pydummy = ciffile['_space_group_symop.id'] 110s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 110s print('After category creation, names in cat ->' + repr(__pycitems)) 110s 110s __loop_range2 = range(len(ciffile[__pycitems[0]])) 110s for ns in __loop_range2: 110s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 110s bxyz,tran = Closest( axyz,a2,ciffile) 110s 110s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 110s 110s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 110s 110s if d>dmin and d %s' % repr(__pycitems)) 110s if len(__pycitems)==0: 110s __pydummy = ciffile['_model_site.label'] 110s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 110s print('After category creation, names in cat ->' + repr(__pycitems)) 110s 110s __loop_range1 = range(len(ciffile[__pycitems[0]])) 110s for i in __loop_range1: 110s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 110s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 110s print('names in cat = %s' % repr(__pyallitems)) 110s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 110s print('names in cat -> %s' % repr(__pycitems)) 110s if len(__pycitems)==0: 110s __pydummy = ciffile['_model_site.label'] 110s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 110s print('After category creation, names in cat ->' + repr(__pycitems)) 110s 110s __loop_range2 = range(len(ciffile[__pycitems[0]])) 110s for j in __loop_range2: 110s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 110s continue 110s 110s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 110s 110s d1 = numpy.linalg.norm( v1) 110s 110s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 110s continue 110s 110s 110s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 110s 110s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 110s print('names in cat = %s' % repr(__pyallitems)) 110s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 110s print('names in cat -> %s' % repr(__pycitems)) 110s if len(__pycitems)==0: 110s __pydummy = ciffile['_model_site.label'] 110s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 110s print('After category creation, names in cat ->' + repr(__pycitems)) 110s 110s __loop_range3 = range(len(ciffile[__pycitems[0]])) 110s __loop_range3 = [a for a in __loop_range3 if a > j] 110s for k in __loop_range3: 110s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 110s continue 110s 110s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 110s 110s d2 = numpy.linalg.norm( v2) 110s 110s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 110s continue 110s 110s 110s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 110s 110s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 110s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 110s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 110s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 110s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 110s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 110s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 110s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 110s 110s 110s 110s 110s 110s 110s 110s 110s Target id: _space_group_symop.r 110s Target id: _atom_site.fract_xyz 110s Found explicit loop category alias: a for atom_site 110s Target id: _refln.hkl 110s Found explicit loop category alias: r for refln 110s Target id: _cell.reciprocal_length_b 110s Target id: _model_site.fract_xyz 110s Found explicit loop category alias: m for model_site 110s Found category used as item tag: subscribing 110s Set sub_subject to atom_site 110s Target id: _cell.reciprocal_length_c 110s Target id: _cell.reciprocal_orthogonal_matrix 110s Target id: _cell.reciprocal_metric_tensor 110s Found explicit loop category alias: c for cell 110s Target id: _cell.vector_c 110s Target id: _refln.sin_theta_over_lambda 110s Found explicit loop category alias: r for refln 110s Target id: _cell.reciprocal_vector_c 110s Found explicit loop category alias: c for cell 110s Target id: _atom_sites_cartn_transform.mat_23 110s Target id: _space_group_symop.seitz_matrix 110s Target id: _atom_sites_cartn_transform.matrix 110s Target id: _cell.vector_b 110s Target id: _exptl_crystal.colour 110s Target id: _geom_hbond.distance_da 110s Found explicit loop category alias: g for geom_hbond 110s Found category used as item tag: subscribing 110s Set sub_subject to atom_site 110s Found category used as item tag: subscribing 110s Set sub_subject to atom_site 110s Target id: _atom_type.radius_contact 110s Target id: _refine_diff.density_max 110s Target id: geom_bond 110s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 110s dmin = ciffile['_geom.bond_distance_min'] 110s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 110s print('names in cat = %s' % repr(__pyallitems)) 110s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 110s print('names in cat -> %s' % repr(__pycitems)) 110s if len(__pycitems)==0: 110s __pydummy = ciffile['_model_site.label'] 110s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 110s print('After category creation, names in cat ->' + repr(__pycitems)) 110s 110s __loop_range1 = range(len(ciffile[__pycitems[0]])) 110s for i in __loop_range1: 110s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 110s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 110s print('names in cat = %s' % repr(__pyallitems)) 110s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 110s print('names in cat -> %s' % repr(__pycitems)) 110s if len(__pycitems)==0: 110s __pydummy = ciffile['_model_site.label'] 110s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 110s print('After category creation, names in cat ->' + repr(__pycitems)) 110s 110s __loop_range2 = range(len(ciffile[__pycitems[0]])) 110s for j in __loop_range2: 110s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 110s continue 110s 110s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 110s 110s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 110s continue 110s 110s 110s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 110s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 110s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 110s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 110s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 110s 110s 110s 110s 110s 110s 110s Target id: _diffrn_refln.hkl 110s Found explicit loop category alias: a for diffrn_refln 110s Target id: _cell.atomic_mass 110s Target id: _atom_type_scat.dispersion_imag 110s Found explicit loop category alias: q for atom_type_scat 110s Target id: _atom_sites_cartn_transform.mat_22 110s Target id: _geom_hbond.distance_ha 110s Found explicit loop category alias: g for geom_hbond 110s Found category used as item tag: subscribing 110s Set sub_subject to atom_site 110s Found category used as item tag: subscribing 110s Set sub_subject to atom_site 110s Target id: _reflns_shell.d_res_limits 110s Found explicit loop category alias: s for reflns_shell 110s Target id: _cell.convert_uij_to_betaij 110s Found explicit loop category alias: c for cell 110s Target id: _cell.reciprocal_angle_gamma 110s Found explicit loop category alias: c for cell 110s Target id: _refln.f_squared_calc 110s Target id: _refln.f_squared_meas 110s Target id: _refln.a_calc 110s Target id: _space_group_symop.t 110s Target id: _cell.volume 110s Found explicit loop category alias: c for cell 110s Target id: _atom_sites_fract_transform.matrix 110s Found explicit loop category alias: a for atom_sites_fract_transform 110s Target id: _refine_diff.density_min 110s Target id: _model_site.radius_contact 110s Found explicit loop category alias: m for model_site 110s Found category used as item tag: subscribing 110s Set sub_subject to atom_type 110s Target id: _atom_sites_cartn_transform.mat_32 110s Target id: _reflns.limit_min 110s Found explicit loop category alias: t for reflns 110s Target id: atom_type 110s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 110s typelist = list() 110s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 110s print('names in cat = %s' % repr(__pyallitems)) 110s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 110s print('names in cat -> %s' % repr(__pycitems)) 110s if len(__pycitems)==0: 110s __pydummy = ciffile['_atom_site.label'] 110s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 110s print('After category creation, names in cat ->' + repr(__pycitems)) 110s 110s __loop_range1 = range(len(ciffile[__pycitems[0]])) 110s for __pi1 in __loop_range1: 110s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 110s if type not in typelist: 110s typelist = drel_runtime.aug_append(typelist,type) 110s 110s 110s 110s for type in copy(typelist): 110s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 110s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 110s 110s 110s 110s Target id: _geom_contact.distance 110s Found explicit loop category alias: c for geom_contact 110s Found category used as item tag: subscribing 110s Set sub_subject to atom_site 110s Target id: _exptl_crystal.f_000 110s Target id: _atom_type_scat.dispersion 110s Found explicit loop category alias: s for atom_type_scat 110s Target id: geom_torsion 110s Syntax error at position 1410, line 10827 token =, value = 110s Surrounding text: .atom_site_label_1 = m1.label 110s .atom_site_label_2 *= m2.label 110s .atom_site_label_3 = m3.label 110s 110s Syntax error in method for geom_torsion; leaving as is 110s ("", 'SyntaxError()') 110s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 110s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 110s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 110s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 110s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 110s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 110s tok = call_errorfunc(self.errorfunc, errtoken, self) 110s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 110s r = errorfunc(token) 110s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 110s raise SyntaxError 110s None 110s Target id: _diffrn_reflns.limit_max 110s Found explicit loop category alias: t for diffrn_reflns 110s Target id: _atom_sites_cartn_transform.mat_13 110s Target id: _geom_bond.distance 110s Found explicit loop category alias: b for geom_bond 110s Found category used as item tag: subscribing 110s Set sub_subject to atom_site 110s Target id: _atom_site_aniso.matrix_b 110s Found explicit loop category alias: a for atom_site_aniso 110s Target id: _space_group_symop.id 110s Target id: _refln.f_meas 110s Target id: _cell_measurement_refln.hkl 110s Found explicit loop category alias: c for cell_measurement_refln 110s Target id: _geom_hbond.distance_dh 110s Found explicit loop category alias: g for geom_hbond 110s Found category used as item tag: subscribing 110s Set sub_subject to atom_site 110s Found category used as item tag: subscribing 110s Set sub_subject to atom_site 110s Target id: _exptl_crystal_face.hkl 110s Found explicit loop category alias: f for exptl_crystal_face 110s Target id: _atom_sites_fract_transform.vector 110s Found explicit loop category alias: t for atom_sites_fract_transform 110s Target id: _diffrn_orient_matrix.ubij 110s Found explicit loop category alias: o for diffrn_orient_matrix 110s Target id: _refln.intensity_calc 110s Target id: geom_contact 110s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 110s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 110s print('names in cat = %s' % repr(__pyallitems)) 110s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 110s print('names in cat -> %s' % repr(__pycitems)) 110s if len(__pycitems)==0: 110s __pydummy = ciffile['_model_site.label'] 110s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 110s print('After category creation, names in cat ->' + repr(__pycitems)) 110s 110s __loop_range1 = range(len(ciffile[__pycitems[0]])) 110s for __pi1 in __loop_range1: 110s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 110s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 110s 110s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 110s print('names in cat = %s' % repr(__pyallitems)) 110s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 110s print('names in cat -> %s' % repr(__pycitems)) 110s if len(__pycitems)==0: 110s __pydummy = ciffile['_model_site.label'] 110s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 110s print('After category creation, names in cat ->' + repr(__pycitems)) 110s 110s __loop_range2 = range(len(ciffile[__pycitems[0]])) 110s for __pi2 in __loop_range2: 110s if ciffile["_model_site.symop"][__pi2]!='1_555': 110s continue 110s 110s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 110s 110s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 110s 110s label = ciffile["_model_site.label"][__pi2] 110s 110s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 110s print('names in cat = %s' % repr(__pyallitems)) 110s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 110s print('names in cat -> %s' % repr(__pycitems)) 110s if len(__pycitems)==0: 110s __pydummy = ciffile['_space_group_symop.id'] 110s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 110s print('After category creation, names in cat ->' + repr(__pycitems)) 110s 110s __loop_range3 = range(len(ciffile[__pycitems[0]])) 110s for ns in __loop_range3: 110s 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]) 110s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 110s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 110s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 110s tran = list( StarList([i,j,k])) 110s bxyz = drel_runtime.drel_add(axyz,tran) 110s 110s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 110s 110s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 110s 110s if dradc: 110s continue 110s 110s 110s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 110s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 110s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 110s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 110s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 110s 110s 110s 110s 110s 110s 110s 110s 110s 110s 110s 110s 110s Target id: _atom_sites_cartn_transform.mat_33 110s 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 }"] 110s 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 }'] 110s 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 }"] 110s 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 }"] 110s 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 }'] 110s 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 }'] 110s 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 }"] 110s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 110s def SymLat (s,ciffile): 110s if s[0]==' ': 110s v = StarList([5,5,5]) 110s 110s else: 110s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 110s 110s SymLat = numpy.subtract(v,5) 110s 110s 110s return SymLat 110s 110s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 110s def SeitzFromJones (j,ciffile): 110s joneschrs = "123456xyz/,+- " 110s 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') 110s 110s axis = 0 110s 110s sign = 1 110s 110s inum = 0 110s 110s for i in range(0,numpy.subtract(len( j),1)+1,1): 110s c = j[i] 110s if c not in joneschrs: 110s print( 'illegal char in symmetry xyz') 110s 110s 110s if c==' ': 110s continue 110s 110s 110s if c==',': 110s axis = drel_runtime.aug_add(axis,1) 110s inum = 0 110s 110s sign = 1 110s 110s 110s elif c=='+': 110s sign = drel_runtime.drel_dot(+1,1) 110s 110s elif c=='-': 110s sign = drel_runtime.drel_dot(-1,1) 110s 110s elif c=='x': 110s s[axis,0] = sign 110s 110s elif c=='y': 110s s[axis,1] = sign 110s 110s elif c=='z': 110s s[axis,2] = sign 110s 110s else: 110s if inum==0: 110s m = int( c) 110s 110s if inum==1 and c!='/': 110s print( 'illegal num in symmetry xyz') 110s 110s 110s if inum==2: 110s n = int( c) 110s if n==5: 110s print( 'illegal translation in symmetry xyz') 110s 110s 110s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 110s 110s sign = 1 110s 110s 110s 110s inum = drel_runtime.aug_add(inum,1) 110s 110s 110s 110s 110s 110s SeitzFromJones = s 110s 110s 110s return SeitzFromJones 110s 110s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 110s def Symop (n,t,ciffile): 110s d = drel_runtime.drel_add(t,5) 110s 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])) 110s 110s 110s return Symop 110s 110s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 110s def SymKey (s,ciffile): 110s if s=='.': 110s n = 1 110s 110s else: 110s n = int( s[0]) 110s 110s SymKey = n 110s 110s 110s return SymKey 110s 110s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 110s def Closest (v,w,ciffile): 110s d = numpy.subtract(v,w) 110s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 110s 110s Closest = list( [drel_runtime.drel_add(v,t),t]) 110s 110s 110s return Closest 110s 110s Set sub_subject to space_group_symop 110s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 110s def SymEquiv (c,x,ciffile): 110s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 110s 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)) 110s 110s 110s return SymEquiv 110s 110s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 110s def AtomType (s,ciffile): 110s m = len( s) 110s n = 1 110s 110s if m>1 and s[1] not in '0123456789': 110s n = 2 110s 110s 110s if m>2 and s[2] in '+-': 110s n = 3 110s 110s 110s if m>3 and s[3] in '+-': 110s n = 4 110s 110s 110s AtomType = s[0:n] 110s 110s 110s return AtomType 110s 110s All recursive calls will set allow_defaults to False 110s Recursion watch: call stack: ['model_site'] 110s Aliases for model_site: [] 110s **Tried pullbacks, obtained for MODEL {} 110s Executing function for model_site: 110s names in cat = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site.occupancy', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33', '_atom_site.fract_x_su'} 110s names in cat -> ['_atom_site.fract_x', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33'] 110s _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)'] 110s Recursion watch: call stack: ['model_site', '_atom_site.fract_xyz'] 110s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 110s Executing function for _atom_site.fract_xyz: 110s _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)'] 110s _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)'] 110s _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)'] 110s Function passed variables 0.5505 0.6374 0.1605 110s Function passed variables 0.4009 0.5162 0.229 110s Function passed variables 0.2501 0.5707 0.6014 110s Function passed variables 0.417 0.693 0.4954 110s Function passed variables 0.3145 0.6704 0.6425 110s Function passed variables 0.2789 0.7488 0.8378 110s Function passed variables 0.3417 0.8529 0.8859 110s Function passed variables 0.4445 0.8778 0.7425 110s Function passed variables 0.4797 0.7975 0.5487 110s Function passed variables 0.4549 0.6092 0.2873 110s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.u_iso_or_equiv', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_x'] 110s _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)'] 110s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 110s 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']} 110s 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]] 110s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix'] 110s Aliases for _atom_sites_cartn_transform.matrix: [] 110s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 110s Executing function for _atom_sites_cartn_transform.matrix: 110s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11'] 110s Aliases for _atom_sites_cartn_transform.mat_11: [] 110s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 110s Executing function for _atom_sites_cartn_transform.mat_11: 110s _cell.length_a: is_value False provide_value True value '11.520(12)' 110s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 110s Multiply 11.52 and 0.9998942911478927 110s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11', '_cell.reciprocal_angle_gamma'] 110s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 110s Executing function for _cell.reciprocal_angle_gamma: 110s _cell.angle_alpha: is_value False provide_value True value '90.00000' 110s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 110s Multiply 6.123233995736766e-17 and -0.014539825647274367 110s _cell.angle_gamma: is_value False provide_value True value '90.00000' 110s _cell.angle_alpha: is_value False provide_value True value '90.00000' 110s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 110s Multiply 1.0 and 0.9998942911478927 110s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 110s Multiply 11.518782234023725 and 1.0 110s Set _atom_sites_cartn_transform.mat_11 to derived value 11.518782234023725 110s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_12'] 110s Aliases for _atom_sites_cartn_transform.mat_12: [] 110s Executing function for _atom_sites_cartn_transform.mat_12: 110s Set _atom_sites_cartn_transform.mat_12 to derived value 0.0 110s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_13'] 110s Aliases for _atom_sites_cartn_transform.mat_13: [] 110s Executing function for _atom_sites_cartn_transform.mat_13: 110s Set _atom_sites_cartn_transform.mat_13 to derived value 0.0 110s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_21'] 110s Aliases for _atom_sites_cartn_transform.mat_21: [] 110s Executing function for _atom_sites_cartn_transform.mat_21: 110s _cell.length_a: is_value False provide_value True value '11.520(12)' 110s Multiply -1 and 11.52 110s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 110s Multiply -11.52 and 0.9998942911478927 110s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 110s Multiply -11.518782234023725 and -1.6081226496766364e-16 110s Set _atom_sites_cartn_transform.mat_21 to derived value 1.8523614607226397e-15 110s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_22'] 110s Aliases for _atom_sites_cartn_transform.mat_22: [] 110s Executing function for _atom_sites_cartn_transform.mat_22: 110s _cell.length_b: is_value False provide_value True value '11.210(11)' 110s _cell.angle_alpha: is_value False provide_value True value '90.00000' 110s Multiply 11.21 and 1.0 110s Set _atom_sites_cartn_transform.mat_22 to derived value 11.21 110s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_23'] 110s Aliases for _atom_sites_cartn_transform.mat_23: [] 110s Executing function for _atom_sites_cartn_transform.mat_23: 110s Set _atom_sites_cartn_transform.mat_23 to derived value 0.0 110s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_31'] 110s Aliases for _atom_sites_cartn_transform.mat_31: [] 110s Executing function for _atom_sites_cartn_transform.mat_31: 110s _cell.length_a: is_value False provide_value True value '11.520(12)' 110s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 110s Multiply 11.52 and -0.014539825647274367 110s Set _atom_sites_cartn_transform.mat_31 to derived value -0.1674987914566007 110s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_32'] 110s Aliases for _atom_sites_cartn_transform.mat_32: [] 110s Executing function for _atom_sites_cartn_transform.mat_32: 110s _cell.length_b: is_value False provide_value True value '11.210(11)' 110s _cell.angle_alpha: is_value False provide_value True value '90.00000' 110s Multiply 11.21 and 6.123233995736766e-17 110s Set _atom_sites_cartn_transform.mat_32 to derived value 6.864145309220915e-16 110s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_33'] 110s Aliases for _atom_sites_cartn_transform.mat_33: [] 110s Executing function for _atom_sites_cartn_transform.mat_33: 110s _cell.length_c: is_value False provide_value True value '4.920(5)' 110s Set _atom_sites_cartn_transform.mat_33 to derived value 4.92 110s 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]] 110s 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] 110s Recursion watch: call stack: ['model_site', '_atom_site.type_symbol'] 110s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 110s Executing function for _atom_site.type_symbol: 110s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 110s Function passed variables 'o1' 110s Function passed variables 'o2' 110s Function passed variables 'o3' 110s Function passed variables 'c1' 110s Function passed variables 'c2' 110s Function passed variables 'c3' 110s Function passed variables 'c4' 110s Function passed variables 'c5' 110s Function passed variables 'c6' 110s Function passed variables 'c7' 110s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.u_iso_or_equiv', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_x'] 110s _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)'] 110s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 110s 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']} 110s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 110s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 110s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 110s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 110s Keyed packet: ['o', 0, 15.999, 12.0] 110s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 110s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 110s _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'] 110s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 110s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 110s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 110s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 110s Derivation of _atom_type.radius_bond failed, None returned 110s Warning: no way of deriving item model_site, allow_defaults is False 110s All recursive calls will set allow_defaults to True 110s Recursion watch: call stack: ['model_site'] 110s Aliases for model_site: [] 110s **Tried pullbacks, obtained for MODEL {} 110s Executing function for model_site: 110s names in cat = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site.occupancy', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33', '_atom_site.fract_x_su'} 110s names in cat -> ['_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33'] 110s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 110s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 110s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 110s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 110s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 110s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 110s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 110s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 110s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 110s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 110s Keyed packet: ['o', 0, 15.999, 12.0] 110s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 110s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 110s _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'] 110s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 110s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 110s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 110s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 110s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'] 110s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 110s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 110s 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']} 110s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 110s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 110s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 110s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 110s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74] 110s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 110s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 110s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 110s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 110s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 110s Keyed packet: ['o', 0, 15.999, 12.0, 0.74] 110s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 110s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 110s _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'] 110s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 110s Recursion watch: call stack: ['model_site', '_atom_type.radius_contact'] 110s Aliases for _atom_type.radius_contact: [('_atom_type.radius_contact', ['_atom_type.radius_contact', '_atom_type_radius_contact'])] 110s Executing function for _atom_type.radius_contact: 110s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 110s Function passed variables 0.74 110s Function passed variables 0.77 110s Function passed variables 0.37 110s Adding _atom_type.radius_contact, found pre-existing names: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'] 110s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 110s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 110s 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']} 110s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 110s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 110s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 110s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 110s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 110s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 110s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 110s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 110s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 110s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 110s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 110s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 110s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 110s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 110s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 110s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 110s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 110s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 110s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 110s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 110s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 110s _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'] 110s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 110s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 110s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 110s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 110s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 110s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 110s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 110s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 110s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 110s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 110s _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'] 110s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 110s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 110s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 110s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 110s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 110s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 110s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 110s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 110s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 110s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 110s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 110s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 110s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 110s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 110s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 110s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 110s _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'] 110s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 110s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 110s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 110s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 110s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 110s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 110s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 110s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 110s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 110s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 110s _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'] 110s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 110s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 110s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 110s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 110s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 110s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 110s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 110s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 110s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 110s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 110s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 110s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 110s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 110s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 110s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 110s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 110s _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'] 110s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 110s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 110s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 110s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 110s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 110s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 110s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 110s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 110s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 110s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 110s _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'] 110s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 110s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 110s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 110s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 110s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 110s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 110s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 110s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 110s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 110s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 110s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 110s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 110s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 110s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 110s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 110s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 110s _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'] 110s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 110s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 110s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 110s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 110s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 110s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 110s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 110s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 110s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 110s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 110s _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'] 110s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 110s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 110s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 110s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 110s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 110s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 110s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 110s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 110s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 110s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 110s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 110s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 110s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 110s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 110s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 110s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 110s _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'] 110s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 110s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 110s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 110s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 110s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 110s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 110s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 110s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 110s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 110s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 110s _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'] 110s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 110s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 110s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 110s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 110s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 110s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 110s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 110s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 110s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 110s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 110s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 110s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 110s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 110s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 110s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 110s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 110s _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'] 110s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 110s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 110s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 110s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 110s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 110s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 110s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 110s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 110s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 110s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 110s _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'] 110s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 110s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 110s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 110s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 110s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 110s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 110s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 110s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 110s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 110s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 110s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 110s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 110s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 110s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 110s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 110s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 110s _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'] 110s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 110s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 110s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 110s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 110s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 110s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 110s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 110s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 110s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 110s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 110s _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'] 110s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 110s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 110s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 110s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 110s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 110s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 110s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 110s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 110s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 110s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 110s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 110s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 110s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 110s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 110s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 110s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 110s _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'] 110s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 110s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 110s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 110s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 110s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 110s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 110s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 110s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 110s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 110s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 110s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 110s _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'] 110s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 110s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 111s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]: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. 111s 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 111s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 111s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 111s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 111s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 111s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 111s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 111s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 111s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 111s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 111s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 111s _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'] 111s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 111s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 111s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 111s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 111s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 111s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 111s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 111s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 111s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 111s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 111s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 111s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 111s _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'] 111s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 111s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 111s Recursion watch: call stack: ['model_site', '_geom.bond_distance_min'] 111s Aliases for _geom.bond_distance_min: [('_geom.bond_distance_min', ['_geom.bond_distance_min'])] 111s **Tried pullbacks, obtained for geom {} 111s Set _geom.bond_distance_min to derived value 0.2 111s 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]] 111s Recursion watch: call stack: ['model_site', '_geom.bond_distance_incr'] 111s Aliases for _geom.bond_distance_incr: [('_geom.bond_distance_incr', ['_geom.bond_distance_incr'])] 111s Set _geom.bond_distance_incr to derived value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s Recursion watch: call stack: ['model_site', '_space_group_symop.r'] 111s Aliases for _space_group_symop.r: [] 111s Executing function for _space_group_symop.r: 111s Recursion watch: call stack: ['model_site', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 111s Aliases for _space_group_symop.seitz_matrix: [] 111s Executing function for _space_group_symop.seitz_matrix: 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s Function passed variables '+x,+y,+z' 111s Multiply 1 and 1 111s Multiply 1 and 1 111s Multiply 1 and 1 111s Function passed variables '1/2-x,1/2+y,-z' 111s Multiply 1 and 1 111s Multiply -1 and 1 111s Multiply 1 and 1 111s Multiply 1 and 1 111s Multiply -1 and 1 111s Function passed variables '-x,-y,-z' 111s Multiply -1 and 1 111s Multiply -1 and 1 111s Multiply -1 and 1 111s Function passed variables '1/2+x,1/2-y,+z' 111s Multiply 1 and 1 111s Multiply 1 and 1 111s Multiply 1 and 1 111s Multiply -1 and 1 111s Multiply 1 and 1 111s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 111s _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'] 111s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 111s 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']} 111s 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]]] 111s 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]] 111s 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]] 111s 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]] 111s 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]] 111s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 111s _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'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s 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']} 111s 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]]] 111s 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]) 111s Recursion watch: call stack: ['model_site', '_space_group_symop.t'] 111s Aliases for _space_group_symop.t: [] 111s Executing function for _space_group_symop.t: 111s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 111s Function passed variables array([[1., 0., 0., 0.], 111s [0., 1., 0., 0.], 111s [0., 0., 1., 0.], 111s [0., 0., 0., 1.]]) 111s Function passed variables array([[-1. , 0. , 0. , 0.5], 111s [ 0. , 1. , 0. , 0.5], 111s [ 0. , 0. , -1. , 0. ], 111s [ 0. , 0. , 0. , 1. ]]) 111s Function passed variables array([[-1., 0., 0., 0.], 111s [ 0., -1., 0., 0.], 111s [ 0., 0., -1., 0.], 111s [ 0., 0., 0., 1.]]) 111s Function passed variables array([[ 1. , 0. , 0. , 0.5], 111s [ 0. , -1. , 0. , 0.5], 111s [ 0. , 0. , 1. , 0. ], 111s [ 0. , 0. , 0. , 1. ]]) 111s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 111s _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'] 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s 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']} 111s 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]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s 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]] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s 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]] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s 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]] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s 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]] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s 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]] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s 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]] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s 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]] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s 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]] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s 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]] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 111s 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]] 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s 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]] 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s 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]] 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s 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]] 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s 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]] 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 111s 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]] 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 111s 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]] 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s 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]] 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s 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]] 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 111s _geom.bond_distance_incr: is_value True provide_value True value 0.2 111s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 111s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 111s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[1., 0., 0.], 111s [0., 1., 0.], 111s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., 1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[-1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 111s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 111s Multiply array([[ 1., 0., 0.], 111s [ 0., -1., 0.], 111s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 111s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 111s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 111s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 111s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 111s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 111s Adding _model_site.label, found pre-existing names: [] 111s _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'] 111s _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'] 111s _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'] 111s 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']} 111s Adding _model_site.symop, found pre-existing names: ['_model_site.label'] 111s _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'] 111s _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'] 111s 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']} 111s Adding _model_site.fract_xyz, found pre-existing names: ['_model_site.symop', '_model_site.label'] 111s _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'] 111s _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]] 111s 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']} 111s Adding _model_site.Cartn_xyz, found pre-existing names: ['_model_site.symop', '_model_site.label', '_model_site.fract_xyz'] 111s _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'] 111s _model_site.Cartn_xyz: is_value False provide_value True value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 111s 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']} 111s Adding _model_site.radius_bond, found pre-existing names: ['_model_site.symop', '_model_site.label', '_model_site.cartn_xyz', '_model_site.fract_xyz'] 111s _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'] 111s _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] 111s 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']} 111s Adding _model_site.radius_contact, found pre-existing names: ['_model_site.symop', '_model_site.label', '_model_site.radius_bond', '_model_site.cartn_xyz', '_model_site.fract_xyz'] 111s _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'] 111s _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] 111s 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']} 111s Adding _model_site.index, found pre-existing names: ['_model_site.symop', '_model_site.label', '_model_site.radius_bond', '_model_site.cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact'] 111s _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'] 111s _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] 111s 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']} 111s Adding _model_site.mole_index, found pre-existing names: ['_model_site.symop', '_model_site.label', '_model_site.radius_bond', '_model_site.cartn_xyz', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_contact'] 111s _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'] 111s _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] 111s 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']} 111s Fixing item order for [] 111s 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]} 111s **Updated block: 111s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 111s _chemical_formula.weight: is_value False provide_value False value '132.07' 111s _space_group.crystal_system: is_value False provide_value False value 'monoclinic' 111s _space_group.name_h-m_full: is_value False provide_value False value 'P_1_21/a_1' 111s _space_group.name_hall: is_value False provide_value False value '-p_2yab' 111s _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'] 111s _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]]] 111s _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]]] 111s _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]] 111s _cell.length_a: is_value False provide_value False value '11.520(12)' 111s _cell.length_b: is_value False provide_value False value '11.210(11)' 111s _cell.length_c: is_value False provide_value False value '4.920(5)' 111s _cell.angle_alpha: is_value False provide_value False value '90.00000' 111s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 111s _cell.angle_gamma: is_value False provide_value False value '90.00000' 111s _cell.volume: is_value False provide_value False value '635.3' 111s _cell.formula_units_z: is_value False provide_value False value '4' 111s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 111s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 111s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 111s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 111s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 111s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 111s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 111s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 111s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 111s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 111s Turning [0.74, 0.77, 0.37] into string 111s _atom_type.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.62] 111s Turning [1.99, 2.02, 1.62] into string 111s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 111s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 111s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 111s _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'] 111s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 111s _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)'] 111s _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)'] 111s _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)'] 111s _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)'] 111s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 111s _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'] 111s _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]] 111s _atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 111s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 111s _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)'] 111s _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)'] 111s _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)'] 111s _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)'] 111s _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)'] 111s _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)'] 111s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 111s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 111s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 111s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 111s _refln.f_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 111s _cell.reciprocal_angle_gamma: is_value True provide_value False value 90.00000000000001 111s Turning 90.00000000000001 into string 111s _atom_sites_cartn_transform.mat_11: is_value True provide_value False value 11.518782234023725 111s Turning 11.518782234023725 into string 111s _atom_sites_cartn_transform.mat_12: is_value True provide_value False value 0.0 111s Turning 0.0 into string 111s _atom_sites_cartn_transform.mat_13: is_value True provide_value False value 0.0 111s Turning 0.0 into string 111s _atom_sites_cartn_transform.mat_21: is_value True provide_value False value 1.8523614607226397e-15 111s Turning 1.8523614607226397e-15 into string 111s _atom_sites_cartn_transform.mat_22: is_value True provide_value False value 11.21 111s Turning 11.21 into string 111s _atom_sites_cartn_transform.mat_23: is_value True provide_value False value 0.0 111s Turning 0.0 into string 111s _atom_sites_cartn_transform.mat_31: is_value True provide_value False value -0.1674987914566007 111s Turning -0.1674987914566007 into string 111s _atom_sites_cartn_transform.mat_32: is_value True provide_value False value 6.864145309220915e-16 111s Turning 6.864145309220915e-16 into string 111s _atom_sites_cartn_transform.mat_33: is_value True provide_value False value 4.92 111s Turning 4.92 into string 111s _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]] 111s _geom.bond_distance_min: is_value True provide_value False value 0.2 111s Turning 0.2 into string 111s _geom.bond_distance_incr: is_value True provide_value False value 0.2 111s Turning 0.2 into string 111s _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'] 111s _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'] 111s _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]] 111s _model_site.cartn_xyz: is_value False provide_value False value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.9169965522567045], [4.803332191587893, 7.768530000000001, 2.3675210039625982], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062755], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 111s _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] 111s 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 111s _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] 111s 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 111s _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] 111s Turning [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] into string 111s _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] 111s Turning [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] into string 111s 111s _chemical_formula.sum 'C7 H6 O3' 111s _chemical_formula.weight 132.07 111s _space_group.crystal_system monoclinic 111s _space_group.name_H-M_full P_1_21/a_1 111s _space_group.name_Hall -p_2yab 111s loop_ 111s _space_group_symop.operation_xyz 111s _space_group_symop.seitz_matrix 111s _space_group_symop.r 111s _space_group_symop.t 111s '+x,+y,+z' [[1.0 0.0 0.0 0.0] 111s [0.0 1.0 0.0 0.0] 111s [0.0 0.0 1.0 0.0] 111s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 111s [0.0 1.0 0.0] 111s [0.0 0.0 1.0]] [0.0 0.0 0.0] 111s '1/2-x,1/2+y,-z' [[-1.0 0.0 0.0 0.5] 111s [0.0 1.0 0.0 0.5] 111s [0.0 0.0 -1.0 0.0] 111s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 111s [0.0 1.0 0.0] 111s [0.0 0.0 -1.0]] [0.5 0.5 0.0] 111s '-x,-y,-z' [[-1.0 0.0 0.0 0.0] 111s [0.0 -1.0 0.0 0.0] 111s [0.0 0.0 -1.0 0.0] 111s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 111s [0.0 -1.0 0.0] 111s [0.0 0.0 -1.0]] [0.0 0.0 0.0] 111s '1/2+x,1/2-y,+z' [[1.0 0.0 0.0 0.5] 111s [0.0 -1.0 0.0 0.5] 111s [0.0 0.0 1.0 0.0] 111s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 111s [0.0 -1.0 0.0] 111s [0.0 0.0 1.0]] [0.5 0.5 0.0] 111s _cell.length_a 11.520(12) 111s _cell.length_b 11.210(11) 111s _cell.length_c 4.920(5) 111s _cell.angle_alpha 90.00000 111s _cell.angle_beta 90.8331(5) 111s _cell.angle_gamma 90.00000 111s _cell.volume 635.3 111s _cell.formula_units_Z 4 111s _exptl_crystal.density_diffrn 1.444 111s _exptl_crystal.density_meas 1.234 111s _diffrn_radiation.type 'Cu K\a' 111s loop_ 111s _diffrn_radiation_wavelength.id 111s _diffrn_radiation_wavelength.value 111s lambda1 1.5418 111s loop_ 111s _atom_type.symbol 111s _atom_type.oxidation_number 111s _atom_type.atomic_mass 111s _atom_type.number_in_cell 111s _atom_type.radius_bond 111s _atom_type.radius_contact 111s O 0 15.999 12 0.74 1.99 111s C 0 12.011 28 0.77 2.02 111s H 0 1.008 24 0.37 1.62 111s loop_ 111s _atom_type_scat.symbol 111s _atom_type_scat.dispersion_real 111s _atom_type_scat.dispersion_imag 111s _atom_type_scat.source 111s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 111s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 111s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 111s loop_ 111s _atom_site.label 111s _atom_site.fract_x 111s _atom_site.fract_y 111s _atom_site.fract_z 111s _atom_site.U_iso_or_equiv 111s _atom_site.adp_type 111s _atom_site.occupancy 111s _atom_site.fract_xyz 111s _atom_site.type_symbol 111s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 111s [0.5505 0.6374 0.1605] o 111s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 [0.4009 0.5162 0.229] o 111s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 [0.2501 0.5707 0.6014] o 111s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 [0.417 0.693 0.4954] c 111s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 [0.3145 0.6704 0.6425] c 111s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 [0.2789 0.7488 0.8378] c 111s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 [0.3417 0.8529 0.8859] c 111s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 [0.4445 0.8778 0.7425] c 111s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 [0.4797 0.7975 0.5487] c 111s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 [0.4549 0.6092 0.2873] c 111s loop_ 111s _atom_site_aniso.label 111s _atom_site_aniso.U_11 111s _atom_site_aniso.U_22 111s _atom_site_aniso.U_33 111s _atom_site_aniso.U_12 111s _atom_site_aniso.U_13 111s _atom_site_aniso.U_23 111s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 111s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 111s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 111s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 111s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 111s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 111s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 111s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 111s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 111s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 111s loop_ 111s _refln.index_h 111s _refln.index_k 111s _refln.index_l 111s _refln.F_meas 111s _refln.F_calc 111s 0 0 3 26.557 23.993 111s 0 1 1 33.109 32.058 111s 1 1 1 9.008 6.604 111s _cell.reciprocal_angle_gamma 90.00000000000001 111s _atom_sites_cartn_transform.mat_11 11.518782234023725 111s _atom_sites_cartn_transform.mat_12 0.0 111s _atom_sites_cartn_transform.mat_13 0.0 111s _atom_sites_cartn_transform.mat_21 1.8523614607226397e-15 111s _atom_sites_cartn_transform.mat_22 11.21 111s _atom_sites_cartn_transform.mat_23 0.0 111s _atom_sites_cartn_transform.mat_31 -0.1674987914566007 111s _atom_sites_cartn_transform.mat_32 6.864145309220915e-16 111s _atom_sites_cartn_transform.mat_33 4.92 111s _atom_sites_cartn_transform.matrix [[11.518782234023725 0.0 0.0] 111s [1.8523614607226397e-15 11.21 0.0] 111s [-0.1674987914566007 6.864145309220915e-16 111s 4.92]] 111s _geom.bond_distance_min 0.2 111s _geom.bond_distance_incr 0.2 111s loop_ 111s _model_site.label 111s _model_site.symop 111s _model_site.fract_xyz 111s _model_site.Cartn_xyz 111s _model_site.radius_bond 111s _model_site.radius_contact 111s _model_site.index 111s _model_site.mole_index 111s o1 1_555 [0.5505 0.6374 0.1605] [6.34108961983006 111s 7.145254000000001 111s 0.6974519153031418] 0.74 1.99 111s 1 1 111s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 111s 1.3373207997663927] 0.77 2.02 2 1 111s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 111s 1.0595297345050492] 0.74 1.99 3 1 111s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 111s 2.3675210039625982] 0.77 2.02 4 1 111s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 111s 3.1084216300868994] 0.77 2.02 5 1 111s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 111s 2.619254829738269] 0.77 2.02 6 1 111s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 111s 2.9169965522567045] 0.74 1.99 7 1 111s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 111s 4.075260587062755] 0.77 2.02 8 1 111s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 111s 3.578646787197542] 0.77 2.02 9 1 111s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009 111s 4.30139366295928] 0.77 2.02 10 1 111s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 111s 1.0595297345050492] 0.74 1.99 11 2 111s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 111s 2.9169965522567045] 0.74 1.99 12 3 111s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 111s 2.3675210039625982] 0.77 2.02 13 4 111s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 111s 3.1084216300868994] 0.77 2.02 14 5 111s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 111s 4.075260587062755] 0.77 2.02 15 6 111s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009 111s 4.30139366295928] 0.77 2.02 16 7 111s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 111s 3.578646787197542] 0.77 2.02 17 8 111s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 111s 2.619254829738269] 0.77 2.02 18 9 111s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 113s 1.3373207997663927] 0.77 2.02 19 10 . 113s CIF_CORE3.0.06 is a DDLm dictionary 113s Import mode All applied to following frames 113s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 113s TEMPL_ATTR1.4.08 is a DDLm dictionary 113s Import mode All applied to following frames 113s [] 113s Loopable cats:[] 113s Expansion list:{} 113s Expansion cat/obj values: {} 113s Keys for categories{} 113s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 113s COM_VAL1.4.05 is a DDLm dictionary 113s Import mode All applied to following frames 113s [] 113s Loopable cats:[] 113s Expansion list:{} 113s Expansion cat/obj values: {} 113s Keys for categories{} 113s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 113s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 113s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 113s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 113s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 113s Doing full dictionary initialisation 113s Target id: _refln.d_spacing 113s Target id: _cell.reciprocal_angle_beta 113s Found explicit loop category alias: c for cell 113s Target id: _atom_site.site_symmetry_multiplicity 113s Found explicit loop category alias: a for atom_site 113s Target id: _diffrn_reflns.limit_min 113s Found explicit loop category alias: t for diffrn_reflns 113s Target id: _refine_ls.f_calc_precision 113s Target id: _atom_type_scat.hi_ang_fox_coeffs 113s Found explicit loop category alias: t for atom_type_scat 113s Target id: _exptl_crystal.density_diffrn 113s Target id: _cell.reciprocal_angle_alpha 113s Found explicit loop category alias: c for cell 113s Target id: _atom_sites_cartn_transform.mat_12 113s Target id: _space_group_symop.rt 113s Target id: _atom_sites_cartn_transform.mat_31 113s Target id: _diffrn_standard_refln.hkl 113s Found explicit loop category alias: d for diffrn_standard_refln 113s Target id: _refln.b_calc 113s Target id: _reflns.limit_max 113s Found explicit loop category alias: t for reflns 113s Target id: _atom_sites_cartn_transform.vector 113s Target id: _atom_sites_cartn_transform.mat_11 113s Target id: _cell.orthogonal_matrix 113s Found explicit loop category alias: c for cell 113s Target id: _atom_site.tensor_beta 113s Found explicit loop category alias: a for atom_site 113s Target id: _atom_type_scat.cromer_mann_coeffs 113s Found explicit loop category alias: t for atom_type_scat 113s Target id: _atom_site_aniso.matrix_u 113s Found explicit loop category alias: a for atom_site_aniso 113s Target id: _atom_type_scat.dispersion_real 113s Found explicit loop category alias: q for atom_type_scat 113s Target id: _refln.f_squared_meas_su 113s Target id: _refln.b_meas 113s Target id: _diffrn_reflns_transf_matrix.tij 113s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 113s Target id: _display_colour.rgb 113s Found explicit loop category alias: c for display_colour 113s Target id: _atom_site.type_symbol 113s Target id: _refln.form_factor_table 113s Found explicit loop category alias: r for refln 113s Target id: _refine_ls.r_factor_all 113s Target id: _refine_diff.density_rms 113s Target id: _atom_type.key 113s Target id: _model_site.adp_matrix_beta 113s Found explicit loop category alias: m for model_site 113s Set sub_subject to atom_site 113s Set sub_subject to space_group_symop 113s Target id: _atom_sites_cartn_transform.mat_21 113s Target id: _model_site.radius_bond 113s Found explicit loop category alias: m for model_site 113s Found category used as item tag: subscribing 113s Set sub_subject to atom_type 113s Target id: _cell.reciprocal_vector_b 113s Found explicit loop category alias: c for cell 113s Target id: _cell.convert_uiso_to_uij 113s Found explicit loop category alias: c for cell 113s Target id: _geom_angle.value 113s Found explicit loop category alias: a for geom_angle 113s Found category used as item tag: subscribing 113s Set sub_subject to atom_site 113s Target id: _refln.f_meas_su 113s Target id: _cell.reciprocal_length_a 113s Target id: _cell.metric_tensor 113s Found explicit loop category alias: c for cell 113s Target id: _model_site.type_symbol 113s Target id: _space_group.crystal_system 113s Target id: _model_site.adp_eigen_system 113s Target id: _diffrn_orient_refln.hkl 113s Found explicit loop category alias: a for diffrn_orient_refln 113s Target id: _atom_site.cartn_xyz 113s Found explicit loop category alias: a for atom_site 113s Target id: _atom_site_aniso.type_symbol 113s Target id: _model_site.cartn_xyz 113s Found explicit loop category alias: m for model_site 113s Target id: _cell.vector_a 113s Target id: _geom_hbond.angle_dha 113s Found explicit loop category alias: a for geom_hbond 113s Found category used as item tag: subscribing 113s Set sub_subject to atom_site 113s Target id: _refln.phase_calc 113s Target id: _atom_type.number_in_cell 113s Found explicit loop category alias: t for atom_type 113s Target id: _refln.f_complex 113s Found explicit loop category alias: r for refln 113s Found category used as item tag: subscribing 113s Set sub_subject to atom_type_scat 113s Target id: _space_group.multiplicity 113s Target id: model_site 113s Found category used as item tag: subscribing 113s Set sub_subject to atom_type 113s Found category used as item tag: subscribing 113s Set sub_subject to atom_type 113s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 113s atomlist = list() 113s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 113s print('names in cat = %s' % repr(__pyallitems)) 113s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 113s print('names in cat -> %s' % repr(__pycitems)) 113s if len(__pycitems)==0: 113s __pydummy = ciffile['_atom_site.label'] 113s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 113s print('After category creation, names in cat ->' + repr(__pycitems)) 113s 113s __loop_range1 = range(len(ciffile[__pycitems[0]])) 113s for __pi1 in __loop_range1: 113s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 113s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 113s 113s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 113s 113s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 113s 113s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 113s 113s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 113s 113s 113s molelist = list() 113s dmin = ciffile['_geom.bond_distance_min'] 113s m = 0 113s n = 0 113s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 113s if m1!=0: 113s continue 113s 113s m = drel_runtime.aug_add(m,1) 113s 113s n = drel_runtime.aug_add(n,1) 113s 113s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 113s 113s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 113s 113s while True: 113s connect = "no" 113s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 113s if m2!=m: 113s continue 113s 113s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 113s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 113s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 113s print('names in cat = %s' % repr(__pyallitems)) 113s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 113s print('names in cat -> %s' % repr(__pycitems)) 113s if len(__pycitems)==0: 113s __pydummy = ciffile['_space_group_symop.id'] 113s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 113s print('After category creation, names in cat ->' + repr(__pycitems)) 113s 113s __loop_range2 = range(len(ciffile[__pycitems[0]])) 113s for ns in __loop_range2: 113s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 113s bxyz,tran = Closest( axyz,a2,ciffile) 113s 113s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 113s 113s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 113s 113s if d>dmin and d %s' % repr(__pycitems)) 113s if len(__pycitems)==0: 113s __pydummy = ciffile['_model_site.label'] 113s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 113s print('After category creation, names in cat ->' + repr(__pycitems)) 113s 113s __loop_range1 = range(len(ciffile[__pycitems[0]])) 113s for i in __loop_range1: 113s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 113s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 113s print('names in cat = %s' % repr(__pyallitems)) 113s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 113s print('names in cat -> %s' % repr(__pycitems)) 113s if len(__pycitems)==0: 113s __pydummy = ciffile['_model_site.label'] 113s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 113s print('After category creation, names in cat ->' + repr(__pycitems)) 113s 113s __loop_range2 = range(len(ciffile[__pycitems[0]])) 113s for j in __loop_range2: 113s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 113s continue 113s 113s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 113s 113s d1 = numpy.linalg.norm( v1) 113s 113s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 113s continue 113s 113s 113s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 113s 113s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 113s print('names in cat = %s' % repr(__pyallitems)) 113s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 113s print('names in cat -> %s' % repr(__pycitems)) 113s if len(__pycitems)==0: 113s __pydummy = ciffile['_model_site.label'] 113s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 113s print('After category creation, names in cat ->' + repr(__pycitems)) 113s 113s __loop_range3 = range(len(ciffile[__pycitems[0]])) 113s __loop_range3 = [a for a in __loop_range3 if a > j] 113s for k in __loop_range3: 113s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 113s continue 113s 113s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 113s 113s d2 = numpy.linalg.norm( v2) 113s 113s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 113s continue 113s 113s 113s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 113s 113s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 113s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 113s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 113s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 113s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 113s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 113s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 113s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 113s 113s 113s 113s 113s 113s 113s 113s 113s Target id: _space_group_symop.r 113s Target id: _atom_site.fract_xyz 113s Found explicit loop category alias: a for atom_site 113s Target id: _refln.hkl 113s Found explicit loop category alias: r for refln 113s Target id: _cell.reciprocal_length_b 113s Target id: _model_site.fract_xyz 113s Found explicit loop category alias: m for model_site 113s Found category used as item tag: subscribing 113s Set sub_subject to atom_site 113s Target id: _cell.reciprocal_length_c 113s Target id: _cell.reciprocal_orthogonal_matrix 113s Target id: _cell.reciprocal_metric_tensor 113s Found explicit loop category alias: c for cell 113s Target id: _cell.vector_c 113s Target id: _refln.sin_theta_over_lambda 113s Found explicit loop category alias: r for refln 113s Target id: _cell.reciprocal_vector_c 113s Found explicit loop category alias: c for cell 113s Target id: _atom_sites_cartn_transform.mat_23 113s Target id: _space_group_symop.seitz_matrix 113s Target id: _atom_sites_cartn_transform.matrix 113s Target id: _cell.vector_b 113s Target id: _exptl_crystal.colour 113s Target id: _geom_hbond.distance_da 113s Found explicit loop category alias: g for geom_hbond 113s Found category used as item tag: subscribing 113s Set sub_subject to atom_site 113s Found category used as item tag: subscribing 113s Set sub_subject to atom_site 113s Target id: _atom_type.radius_contact 113s Target id: _refine_diff.density_max 113s Target id: geom_bond 113s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 113s dmin = ciffile['_geom.bond_distance_min'] 113s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 113s print('names in cat = %s' % repr(__pyallitems)) 113s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 113s print('names in cat -> %s' % repr(__pycitems)) 113s if len(__pycitems)==0: 113s __pydummy = ciffile['_model_site.label'] 113s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 113s print('After category creation, names in cat ->' + repr(__pycitems)) 113s 113s __loop_range1 = range(len(ciffile[__pycitems[0]])) 113s for i in __loop_range1: 113s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 113s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 113s print('names in cat = %s' % repr(__pyallitems)) 113s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 113s print('names in cat -> %s' % repr(__pycitems)) 113s if len(__pycitems)==0: 113s __pydummy = ciffile['_model_site.label'] 113s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 113s print('After category creation, names in cat ->' + repr(__pycitems)) 113s 113s __loop_range2 = range(len(ciffile[__pycitems[0]])) 113s for j in __loop_range2: 113s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 113s continue 113s 113s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 113s 113s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 113s continue 113s 113s 113s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 113s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 113s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 113s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 113s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 113s 113s 113s 113s 113s 113s 113s Target id: _diffrn_refln.hkl 113s Found explicit loop category alias: a for diffrn_refln 113s Target id: _cell.atomic_mass 113s Target id: _atom_type_scat.dispersion_imag 113s Found explicit loop category alias: q for atom_type_scat 113s Target id: _atom_sites_cartn_transform.mat_22 113s Target id: _geom_hbond.distance_ha 113s Found explicit loop category alias: g for geom_hbond 113s Found category used as item tag: subscribing 113s Set sub_subject to atom_site 113s Found category used as item tag: subscribing 113s Set sub_subject to atom_site 113s Target id: _reflns_shell.d_res_limits 113s Found explicit loop category alias: s for reflns_shell 113s Target id: _cell.convert_uij_to_betaij 113s Found explicit loop category alias: c for cell 113s Target id: _cell.reciprocal_angle_gamma 113s Found explicit loop category alias: c for cell 113s Target id: _refln.f_squared_calc 113s Target id: _refln.f_squared_meas 113s Target id: _refln.a_calc 113s Target id: _space_group_symop.t 113s Target id: _cell.volume 113s Found explicit loop category alias: c for cell 113s Target id: _atom_sites_fract_transform.matrix 113s Found explicit loop category alias: a for atom_sites_fract_transform 113s Target id: _refine_diff.density_min 113s Target id: _model_site.radius_contact 113s Found explicit loop category alias: m for model_site 113s Found category used as item tag: subscribing 113s Set sub_subject to atom_type 113s Target id: _atom_sites_cartn_transform.mat_32 113s Target id: _reflns.limit_min 113s Found explicit loop category alias: t for reflns 113s Target id: atom_type 113s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 113s typelist = list() 113s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 113s print('names in cat = %s' % repr(__pyallitems)) 113s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 113s print('names in cat -> %s' % repr(__pycitems)) 113s if len(__pycitems)==0: 113s __pydummy = ciffile['_atom_site.label'] 113s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 113s print('After category creation, names in cat ->' + repr(__pycitems)) 113s 113s __loop_range1 = range(len(ciffile[__pycitems[0]])) 113s for __pi1 in __loop_range1: 113s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 113s if type not in typelist: 113s typelist = drel_runtime.aug_append(typelist,type) 113s 113s 113s 113s for type in copy(typelist): 113s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 113s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 113s 113s 113s 113s Target id: _geom_contact.distance 113s Found explicit loop category alias: c for geom_contact 113s Found category used as item tag: subscribing 113s Set sub_subject to atom_site 113s Target id: _exptl_crystal.f_000 113s Target id: _atom_type_scat.dispersion 113s Found explicit loop category alias: s for atom_type_scat 113s Target id: geom_torsion 113s Syntax error at position 1410, line 16881 token =, value = 113s Surrounding text: .atom_site_label_1 = m1.label 113s .atom_site_label_2 *= m2.label 113s .atom_site_label_3 = m3.label 113s 113s Syntax error in method for geom_torsion; leaving as is 113s ("", 'SyntaxError()') 113s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 113s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 113s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 113s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 113s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 113s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 113s tok = call_errorfunc(self.errorfunc, errtoken, self) 113s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 113s r = errorfunc(token) 113s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 113s raise SyntaxError 113s None 113s Target id: _diffrn_reflns.limit_max 113s Found explicit loop category alias: t for diffrn_reflns 113s Target id: _atom_sites_cartn_transform.mat_13 113s Target id: _geom_bond.distance 113s Found explicit loop category alias: b for geom_bond 113s Found category used as item tag: subscribing 113s Set sub_subject to atom_site 113s Target id: _atom_site_aniso.matrix_b 113s Found explicit loop category alias: a for atom_site_aniso 113s Target id: _space_group_symop.id 113s Target id: _refln.f_meas 113s Target id: _cell_measurement_refln.hkl 113s Found explicit loop category alias: c for cell_measurement_refln 113s Target id: _geom_hbond.distance_dh 113s Found explicit loop category alias: g for geom_hbond 113s Found category used as item tag: subscribing 113s Set sub_subject to atom_site 113s Found category used as item tag: subscribing 113s Set sub_subject to atom_site 113s Target id: _exptl_crystal_face.hkl 113s Found explicit loop category alias: f for exptl_crystal_face 113s Target id: _atom_sites_fract_transform.vector 113s Found explicit loop category alias: t for atom_sites_fract_transform 113s Target id: _diffrn_orient_matrix.ubij 113s Found explicit loop category alias: o for diffrn_orient_matrix 113s Target id: _refln.intensity_calc 113s Target id: geom_contact 113s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 113s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 113s print('names in cat = %s' % repr(__pyallitems)) 113s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 113s print('names in cat -> %s' % repr(__pycitems)) 113s if len(__pycitems)==0: 113s __pydummy = ciffile['_model_site.label'] 113s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 113s print('After category creation, names in cat ->' + repr(__pycitems)) 113s 113s __loop_range1 = range(len(ciffile[__pycitems[0]])) 113s for __pi1 in __loop_range1: 113s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 113s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 113s 113s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 113s print('names in cat = %s' % repr(__pyallitems)) 113s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 113s print('names in cat -> %s' % repr(__pycitems)) 113s if len(__pycitems)==0: 113s __pydummy = ciffile['_model_site.label'] 113s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 113s print('After category creation, names in cat ->' + repr(__pycitems)) 113s 113s __loop_range2 = range(len(ciffile[__pycitems[0]])) 113s for __pi2 in __loop_range2: 113s if ciffile["_model_site.symop"][__pi2]!='1_555': 113s continue 113s 113s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 113s 113s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 113s 113s label = ciffile["_model_site.label"][__pi2] 113s 113s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 113s print('names in cat = %s' % repr(__pyallitems)) 113s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 113s print('names in cat -> %s' % repr(__pycitems)) 113s if len(__pycitems)==0: 113s __pydummy = ciffile['_space_group_symop.id'] 113s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 113s print('After category creation, names in cat ->' + repr(__pycitems)) 113s 113s __loop_range3 = range(len(ciffile[__pycitems[0]])) 113s for ns in __loop_range3: 113s 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]) 113s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 113s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 113s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 113s tran = list( StarList([i,j,k])) 113s bxyz = drel_runtime.drel_add(axyz,tran) 113s 113s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 113s 113s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 113s 113s if dradc: 113s continue 113s 113s 113s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 113s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 113s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 113s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 113s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 113s 113s 113s 113s 113s 113s 113s 113s 113s 113s 113s 113s 113s Target id: _atom_sites_cartn_transform.mat_33 113s 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 }"] 113s 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 }'] 113s 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 }"] 113s 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 }"] 113s 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 }'] 113s 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 }'] 113s 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 }"] 113s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 113s def SymLat (s,ciffile): 113s if s[0]==' ': 113s v = StarList([5,5,5]) 113s 113s else: 113s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 113s 113s SymLat = numpy.subtract(v,5) 113s 113s 113s return SymLat 113s 113s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 113s def SeitzFromJones (j,ciffile): 113s joneschrs = "123456xyz/,+- " 113s 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') 113s 113s axis = 0 113s 113s sign = 1 113s 113s inum = 0 113s 113s for i in range(0,numpy.subtract(len( j),1)+1,1): 113s c = j[i] 113s if c not in joneschrs: 113s print( 'illegal char in symmetry xyz') 113s 113s 113s if c==' ': 113s continue 113s 113s 113s if c==',': 113s axis = drel_runtime.aug_add(axis,1) 113s inum = 0 113s 113s sign = 1 113s 113s 113s elif c=='+': 113s sign = drel_runtime.drel_dot(+1,1) 113s 113s elif c=='-': 113s sign = drel_runtime.drel_dot(-1,1) 113s 113s elif c=='x': 113s s[axis,0] = sign 113s 113s elif c=='y': 113s s[axis,1] = sign 113s 113s elif c=='z': 113s s[axis,2] = sign 113s 113s else: 113s if inum==0: 113s m = int( c) 113s 113s if inum==1 and c!='/': 113s print( 'illegal num in symmetry xyz') 113s 113s 113s if inum==2: 113s n = int( c) 113s if n==5: 113s print( 'illegal translation in symmetry xyz') 113s 113s 113s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 113s 113s sign = 1 113s 113s 113s 113s inum = drel_runtime.aug_add(inum,1) 113s 113s 113s 113s 113s 113s SeitzFromJones = s 113s 113s 113s return SeitzFromJones 113s 113s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 113s def Symop (n,t,ciffile): 113s d = drel_runtime.drel_add(t,5) 113s 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])) 113s 113s 113s return Symop 113s 113s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 113s def SymKey (s,ciffile): 113s if s=='.': 113s n = 1 113s 113s else: 113s n = int( s[0]) 113s 113s SymKey = n 113s 113s 113s return SymKey 113s 113s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 113s def Closest (v,w,ciffile): 113s d = numpy.subtract(v,w) 113s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 113s 113s Closest = list( [drel_runtime.drel_add(v,t),t]) 113s 113s 113s return Closest 113s 113s Set sub_subject to space_group_symop 113s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 113s def SymEquiv (c,x,ciffile): 113s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 113s 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)) 113s 113s 113s return SymEquiv 113s 113s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 113s def AtomType (s,ciffile): 113s m = len( s) 113s n = 1 113s 113s if m>1 and s[1] not in '0123456789': 113s n = 2 113s 113s 113s if m>2 and s[2] in '+-': 113s n = 3 113s 113s 113s if m>3 and s[3] in '+-': 113s n = 4 113s 113s 113s AtomType = s[0:n] 113s 113s 113s return AtomType 113s 113s _cell.volume: is_value False provide_value False value '635.3' 113s All recursive calls will set allow_defaults to False 113s Recursion watch: call stack: ['_cell.volume'] 113s Aliases for _cell.volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 113s Executing function for _cell.volume: 113s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a'] 113s Aliases for _cell.vector_a: [] 113s Executing function for _cell.vector_a: 113s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 113s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 113s Executing function for _cell.orthogonal_matrix: 113s _cell.length_a: is_value False provide_value True value '11.520(12)' 113s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 113s Multiply 11.52 and 0.9998942911478927 113s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 113s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 113s Executing function for _cell.reciprocal_angle_gamma: 114s _cell.angle_alpha: is_value False provide_value True value '90.00000'. 114s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 114s Multiply 6.123233995736766e-17 and -0.014539825647274367 114s _cell.angle_gamma: is_value False provide_value True value '90.00000' 114s _cell.angle_alpha: is_value False provide_value True value '90.00000' 114s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 114s Multiply 1.0 and 0.9998942911478927 114s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 114s Multiply 11.518782234023725 and 1.0 114s _cell.length_a: is_value False provide_value True value '11.520(12)' 114s Multiply -1 and 11.52 114s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 114s Multiply -11.52 and 0.9998942911478927 114s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 114s Multiply -11.518782234023725 and -1.6081226496766364e-16 114s _cell.length_b: is_value False provide_value True value '11.210(11)' 114s _cell.angle_alpha: is_value False provide_value True value '90.00000' 114s Multiply 11.21 and 1.0 114s _cell.length_a: is_value False provide_value True value '11.520(12)' 114s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 114s Multiply 11.52 and -0.014539825647274367 114s _cell.length_b: is_value False provide_value True value '11.210(11)' 114s _cell.angle_alpha: is_value False provide_value True value '90.00000' 114s Multiply 11.21 and 6.123233995736766e-17 114s _cell.length_c: is_value False provide_value True value '4.920(5)' 114s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 114s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 114s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 114s Recursion watch: call stack: ['_cell.volume', '_cell.vector_b'] 114s Aliases for _cell.vector_b: [] 114s Executing function for _cell.vector_b: 114s _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]] 114s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 114s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 114s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 114s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 114s Recursion watch: call stack: ['_cell.volume', '_cell.vector_c'] 114s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 114s Executing function for _cell.vector_c: 114s _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]] 114s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 114s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 114s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 114s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 114s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 114s Set _cell.volume to derived value 635.2977003095574 114s Result: 635.2977003095574 Target: '635.3' 114s CIF_CORE3.0.06 is a DDLm dictionary 114s Import mode All applied to following frames 115s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 115s TEMPL_ATTR1.4.08 is a DDLm dictionary 115s Import mode All applied to following frames 115s [] 115s Loopable cats:[] 115s Expansion list:{} 115s Expansion cat/obj values: {} 115s Keys for categories{} 115s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 115s COM_VAL1.4.05 is a DDLm dictionary 115s Import mode All applied to following frames 115s [] 115s Loopable cats:[] 115s Expansion list:{} 115s Expansion cat/obj values: {} 115s Keys for categories{} 115s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 115s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 115s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 115s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 115s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 115s Doing full dictionary initialisation 115s Target id: _refln.d_spacing 115s Target id: _cell.reciprocal_angle_beta 115s Found explicit loop category alias: c for cell 115s Target id: _atom_site.site_symmetry_multiplicity 115s Found explicit loop category alias: a for atom_site 115s Target id: _diffrn_reflns.limit_min 115s Found explicit loop category alias: t for diffrn_reflns 115s Target id: _refine_ls.f_calc_precision 115s Target id: _atom_type_scat.hi_ang_fox_coeffs 115s Found explicit loop category alias: t for atom_type_scat 115s Target id: _exptl_crystal.density_diffrn 115s Target id: _cell.reciprocal_angle_alpha 115s Found explicit loop category alias: c for cell 115s Target id: _atom_sites_cartn_transform.mat_12 115s Target id: _space_group_symop.rt 115s Target id: _atom_sites_cartn_transform.mat_31 115s Target id: _diffrn_standard_refln.hkl 115s Found explicit loop category alias: d for diffrn_standard_refln 115s Target id: _refln.b_calc 115s Target id: _reflns.limit_max 115s Found explicit loop category alias: t for reflns 115s Target id: _atom_sites_cartn_transform.vector 115s Target id: _atom_sites_cartn_transform.mat_11 115s Target id: _cell.orthogonal_matrix 115s Found explicit loop category alias: c for cell 115s Target id: _atom_site.tensor_beta 115s Found explicit loop category alias: a for atom_site 115s Target id: _atom_type_scat.cromer_mann_coeffs 115s Found explicit loop category alias: t for atom_type_scat 115s Target id: _atom_site_aniso.matrix_u 115s Found explicit loop category alias: a for atom_site_aniso 115s Target id: _atom_type_scat.dispersion_real 115s Found explicit loop category alias: q for atom_type_scat 115s Target id: _refln.f_squared_meas_su 115s Target id: _refln.b_meas 115s Target id: _diffrn_reflns_transf_matrix.tij 115s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 115s Target id: _display_colour.rgb 115s Found explicit loop category alias: c for display_colour 115s Target id: _atom_site.type_symbol 115s Target id: _refln.form_factor_table 115s Found explicit loop category alias: r for refln 115s Target id: _refine_ls.r_factor_all 115s Target id: _refine_diff.density_rms 115s Target id: _atom_type.key 115s Target id: _model_site.adp_matrix_beta 115s Found explicit loop category alias: m for model_site 115s Set sub_subject to atom_site 115s Set sub_subject to space_group_symop 115s Target id: _atom_sites_cartn_transform.mat_21 115s Target id: _model_site.radius_bond 115s Found explicit loop category alias: m for model_site 115s Found category used as item tag: subscribing 115s Set sub_subject to atom_type 115s Target id: _cell.reciprocal_vector_b 115s Found explicit loop category alias: c for cell 115s Target id: _cell.convert_uiso_to_uij 115s Found explicit loop category alias: c for cell 115s Target id: _geom_angle.value 115s Found explicit loop category alias: a for geom_angle 115s Found category used as item tag: subscribing 115s Set sub_subject to atom_site 115s Target id: _refln.f_meas_su 115s Target id: _cell.reciprocal_length_a 115s Target id: _cell.metric_tensor 115s Found explicit loop category alias: c for cell 115s Target id: _model_site.type_symbol 115s Target id: _space_group.crystal_system 115s Target id: _model_site.adp_eigen_system 115s Target id: _diffrn_orient_refln.hkl 115s Found explicit loop category alias: a for diffrn_orient_refln 115s Target id: _atom_site.cartn_xyz 115s Found explicit loop category alias: a for atom_site 115s Target id: _atom_site_aniso.type_symbol 115s Target id: _model_site.cartn_xyz 115s Found explicit loop category alias: m for model_site 115s Target id: _cell.vector_a 115s Target id: _geom_hbond.angle_dha 115s Found explicit loop category alias: a for geom_hbond 115s Found category used as item tag: subscribing 115s Set sub_subject to atom_site 115s Target id: _refln.phase_calc 115s Target id: _atom_type.number_in_cell 115s Found explicit loop category alias: t for atom_type 115s Target id: _refln.f_complex 115s Found explicit loop category alias: r for refln 115s Found category used as item tag: subscribing 115s Set sub_subject to atom_type_scat 115s Target id: _space_group.multiplicity 115s Target id: model_site 115s Found category used as item tag: subscribing 115s Set sub_subject to atom_type 115s Found category used as item tag: subscribing 115s Set sub_subject to atom_type 115s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 115s atomlist = list() 115s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 115s print('names in cat = %s' % repr(__pyallitems)) 115s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 115s print('names in cat -> %s' % repr(__pycitems)) 115s if len(__pycitems)==0: 115s __pydummy = ciffile['_atom_site.label'] 115s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 115s print('After category creation, names in cat ->' + repr(__pycitems)) 115s 115s __loop_range1 = range(len(ciffile[__pycitems[0]])) 115s for __pi1 in __loop_range1: 115s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 115s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 115s 115s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 115s 115s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 115s 115s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 115s 115s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 115s 115s 115s molelist = list() 115s dmin = ciffile['_geom.bond_distance_min'] 115s m = 0 115s n = 0 115s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 115s if m1!=0: 115s continue 115s 115s m = drel_runtime.aug_add(m,1) 115s 115s n = drel_runtime.aug_add(n,1) 115s 115s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 115s 115s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 115s 115s while True: 115s connect = "no" 115s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 115s if m2!=m: 115s continue 115s 115s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 115s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 115s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 115s print('names in cat = %s' % repr(__pyallitems)) 115s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 115s print('names in cat -> %s' % repr(__pycitems)) 115s if len(__pycitems)==0: 115s __pydummy = ciffile['_space_group_symop.id'] 115s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 115s print('After category creation, names in cat ->' + repr(__pycitems)) 115s 115s __loop_range2 = range(len(ciffile[__pycitems[0]])) 115s for ns in __loop_range2: 115s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 115s bxyz,tran = Closest( axyz,a2,ciffile) 115s 115s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 115s 115s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 115s 115s if d>dmin and d %s' % repr(__pycitems)) 115s if len(__pycitems)==0: 115s __pydummy = ciffile['_model_site.label'] 115s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 115s print('After category creation, names in cat ->' + repr(__pycitems)) 115s 115s __loop_range1 = range(len(ciffile[__pycitems[0]])) 115s for i in __loop_range1: 115s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 115s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 115s print('names in cat = %s' % repr(__pyallitems)) 115s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 115s print('names in cat -> %s' % repr(__pycitems)) 115s if len(__pycitems)==0: 115s __pydummy = ciffile['_model_site.label'] 115s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 115s print('After category creation, names in cat ->' + repr(__pycitems)) 115s 115s __loop_range2 = range(len(ciffile[__pycitems[0]])) 115s for j in __loop_range2: 115s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 115s continue 115s 115s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 115s 115s d1 = numpy.linalg.norm( v1) 115s 115s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 115s continue 115s 115s 115s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 115s 115s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 115s print('names in cat = %s' % repr(__pyallitems)) 115s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 115s print('names in cat -> %s' % repr(__pycitems)) 115s if len(__pycitems)==0: 115s __pydummy = ciffile['_model_site.label'] 115s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 115s print('After category creation, names in cat ->' + repr(__pycitems)) 115s 115s __loop_range3 = range(len(ciffile[__pycitems[0]])) 115s __loop_range3 = [a for a in __loop_range3 if a > j] 115s for k in __loop_range3: 115s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 115s continue 115s 115s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 115s 115s d2 = numpy.linalg.norm( v2) 115s 115s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 115s continue 115s 115s 115s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 115s 115s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 115s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 115s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 115s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 115s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 115s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 115s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 115s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 115s 115s 115s 115s 115s 115s 115s 115s 115s Target id: _space_group_symop.r 115s Target id: _atom_site.fract_xyz 115s Found explicit loop category alias: a for atom_site 115s Target id: _refln.hkl 115s Found explicit loop category alias: r for refln 115s Target id: _cell.reciprocal_length_b 115s Target id: _model_site.fract_xyz 115s Found explicit loop category alias: m for model_site 115s Found category used as item tag: subscribing 115s Set sub_subject to atom_site 115s Target id: _cell.reciprocal_length_c 115s Target id: _cell.reciprocal_orthogonal_matrix 115s Target id: _cell.reciprocal_metric_tensor 115s Found explicit loop category alias: c for cell 115s Target id: _cell.vector_c 115s Target id: _refln.sin_theta_over_lambda 115s Found explicit loop category alias: r for refln 115s Target id: _cell.reciprocal_vector_c 115s Found explicit loop category alias: c for cell 115s Target id: _atom_sites_cartn_transform.mat_23 115s Target id: _space_group_symop.seitz_matrix 115s Target id: _atom_sites_cartn_transform.matrix 115s Target id: _cell.vector_b 115s Target id: _exptl_crystal.colour 115s Target id: _geom_hbond.distance_da 115s Found explicit loop category alias: g for geom_hbond 115s Found category used as item tag: subscribing 115s Set sub_subject to atom_site 115s Found category used as item tag: subscribing 115s Set sub_subject to atom_site 115s Target id: _atom_type.radius_contact 115s Target id: _refine_diff.density_max 115s Target id: geom_bond 115s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 115s dmin = ciffile['_geom.bond_distance_min'] 115s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 115s print('names in cat = %s' % repr(__pyallitems)) 115s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 115s print('names in cat -> %s' % repr(__pycitems)) 115s if len(__pycitems)==0: 115s __pydummy = ciffile['_model_site.label'] 115s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 115s print('After category creation, names in cat ->' + repr(__pycitems)) 115s 115s __loop_range1 = range(len(ciffile[__pycitems[0]])) 115s for i in __loop_range1: 115s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 115s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 115s print('names in cat = %s' % repr(__pyallitems)) 115s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 115s print('names in cat -> %s' % repr(__pycitems)) 115s if len(__pycitems)==0: 115s __pydummy = ciffile['_model_site.label'] 115s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 115s print('After category creation, names in cat ->' + repr(__pycitems)) 115s 115s __loop_range2 = range(len(ciffile[__pycitems[0]])) 115s for j in __loop_range2: 115s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 115s continue 115s 115s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 115s 115s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 115s continue 115s 115s 115s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 115s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 115s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 115s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 115s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 115s 115s 115s 115s 115s 115s 115s Target id: _diffrn_refln.hkl 115s Found explicit loop category alias: a for diffrn_refln 115s Target id: _cell.atomic_mass 115s Target id: _atom_type_scat.dispersion_imag 115s Found explicit loop category alias: q for atom_type_scat 115s Target id: _atom_sites_cartn_transform.mat_22 115s Target id: _geom_hbond.distance_ha 115s Found explicit loop category alias: g for geom_hbond 115s Found category used as item tag: subscribing 115s Set sub_subject to atom_site 115s Found category used as item tag: subscribing 115s Set sub_subject to atom_site 115s Target id: _reflns_shell.d_res_limits 115s Found explicit loop category alias: s for reflns_shell 115s Target id: _cell.convert_uij_to_betaij 115s Found explicit loop category alias: c for cell 115s Target id: _cell.reciprocal_angle_gamma 115s Found explicit loop category alias: c for cell 115s Target id: _refln.f_squared_calc 115s Target id: _refln.f_squared_meas 115s Target id: _refln.a_calc 115s Target id: _space_group_symop.t 115s Target id: _cell.volume 115s Found explicit loop category alias: c for cell 115s Target id: _atom_sites_fract_transform.matrix 115s Found explicit loop category alias: a for atom_sites_fract_transform 115s Target id: _refine_diff.density_min 115s Target id: _model_site.radius_contact 115s Found explicit loop category alias: m for model_site 115s Found category used as item tag: subscribing 115s Set sub_subject to atom_type 115s Target id: _atom_sites_cartn_transform.mat_32 115s Target id: _reflns.limit_min 115s Found explicit loop category alias: t for reflns 115s Target id: atom_type 115s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 115s typelist = list() 115s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 115s print('names in cat = %s' % repr(__pyallitems)) 115s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 115s print('names in cat -> %s' % repr(__pycitems)) 115s if len(__pycitems)==0: 115s __pydummy = ciffile['_atom_site.label'] 115s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 115s print('After category creation, names in cat ->' + repr(__pycitems)) 115s 115s __loop_range1 = range(len(ciffile[__pycitems[0]])) 115s for __pi1 in __loop_range1: 115s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 115s if type not in typelist: 115s typelist = drel_runtime.aug_append(typelist,type) 115s 115s 115s 115s for type in copy(typelist): 115s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 115s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 115s 115s 115s 115s Target id: _geom_contact.distance 115s Found explicit loop category alias: c for geom_contact 115s Found category used as item tag: subscribing 115s Set sub_subject to atom_site 115s Target id: _exptl_crystal.f_000 115s Target id: _atom_type_scat.dispersion 115s Found explicit loop category alias: s for atom_type_scat 115s Target id: geom_torsion 115s Syntax error at position 1410, line 22935 token =, value = 115s Surrounding text: .atom_site_label_1 = m1.label 115s .atom_site_label_2 *= m2.label 115s .atom_site_label_3 = m3.label 115s 115s Syntax error in method for geom_torsion; leaving as is 115s ("", 'SyntaxError()') 115s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 115s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 115s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 115s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 115s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 115s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 115s tok = call_errorfunc(self.errorfunc, errtoken, self) 115s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 115s r = errorfunc(token) 115s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 115s raise SyntaxError 115s None 115s Target id: _diffrn_reflns.limit_max 115s Found explicit loop category alias: t for diffrn_reflns 115s Target id: _atom_sites_cartn_transform.mat_13 115s Target id: _geom_bond.distance 115s Found explicit loop category alias: b for geom_bond 115s Found category used as item tag: subscribing 115s Set sub_subject to atom_site 115s Target id: _atom_site_aniso.matrix_b 115s Found explicit loop category alias: a for atom_site_aniso 115s Target id: _space_group_symop.id 115s Target id: _refln.f_meas 115s Target id: _cell_measurement_refln.hkl 115s Found explicit loop category alias: c for cell_measurement_refln 115s Target id: _geom_hbond.distance_dh 115s Found explicit loop category alias: g for geom_hbond 115s Found category used as item tag: subscribing 115s Set sub_subject to atom_site 115s Found category used as item tag: subscribing 115s Set sub_subject to atom_site 115s Target id: _exptl_crystal_face.hkl 115s Found explicit loop category alias: f for exptl_crystal_face 115s Target id: _atom_sites_fract_transform.vector 115s Found explicit loop category alias: t for atom_sites_fract_transform 115s Target id: _diffrn_orient_matrix.ubij 115s Found explicit loop category alias: o for diffrn_orient_matrix 115s Target id: _refln.intensity_calc 115s Target id: geom_contact 115s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 115s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 115s print('names in cat = %s' % repr(__pyallitems)) 115s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 115s print('names in cat -> %s' % repr(__pycitems)) 115s if len(__pycitems)==0: 115s __pydummy = ciffile['_model_site.label'] 115s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 115s print('After category creation, names in cat ->' + repr(__pycitems)) 115s 115s __loop_range1 = range(len(ciffile[__pycitems[0]])) 115s for __pi1 in __loop_range1: 115s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 115s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 115s 115s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 115s print('names in cat = %s' % repr(__pyallitems)) 115s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 115s print('names in cat -> %s' % repr(__pycitems)) 115s if len(__pycitems)==0: 115s __pydummy = ciffile['_model_site.label'] 115s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 115s print('After category creation, names in cat ->' + repr(__pycitems)) 115s 115s __loop_range2 = range(len(ciffile[__pycitems[0]])) 115s for __pi2 in __loop_range2: 115s if ciffile["_model_site.symop"][__pi2]!='1_555': 115s continue 115s 115s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 115s 115s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 115s 115s label = ciffile["_model_site.label"][__pi2] 115s 115s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 115s print('names in cat = %s' % repr(__pyallitems)) 115s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 115s print('names in cat -> %s' % repr(__pycitems)) 115s if len(__pycitems)==0: 115s __pydummy = ciffile['_space_group_symop.id'] 115s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 115s print('After category creation, names in cat ->' + repr(__pycitems)) 115s 115s __loop_range3 = range(len(ciffile[__pycitems[0]])) 115s for ns in __loop_range3: 115s 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]) 115s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 115s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 115s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 115s tran = list( StarList([i,j,k])) 115s bxyz = drel_runtime.drel_add(axyz,tran) 115s 115s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 115s 115s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 115s 115s if dradc: 115s continue 115s 115s 115s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 115s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 115s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 115s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 115s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 115s 115s 115s 115s 115s 115s 115s 115s 115s 115s 115s 115s 115s Target id: _atom_sites_cartn_transform.mat_33 115s 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 }"] 115s 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 }'] 115s 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 }"] 115s 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 }"] 115s 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 }'] 115s 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 }'] 115s 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 }"] 115s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 115s def SymLat (s,ciffile): 115s if s[0]==' ': 115s v = StarList([5,5,5]) 115s 115s else: 115s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 115s 115s SymLat = numpy.subtract(v,5) 115s 115s 115s return SymLat 115s 115s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 115s def SeitzFromJones (j,ciffile): 115s joneschrs = "123456xyz/,+- " 115s 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') 115s 115s axis = 0 115s 115s sign = 1 115s 115s inum = 0 115s 115s for i in range(0,numpy.subtract(len( j),1)+1,1): 115s c = j[i] 115s if c not in joneschrs: 115s print( 'illegal char in symmetry xyz') 115s 115s 115s if c==' ': 115s continue 115s 115s 115s if c==',': 115s axis = drel_runtime.aug_add(axis,1) 115s inum = 0 115s 115s sign = 1 115s 115s 115s elif c=='+': 115s sign = drel_runtime.drel_dot(+1,1) 115s 115s elif c=='-': 115s sign = drel_runtime.drel_dot(-1,1) 115s 115s elif c=='x': 115s s[axis,0] = sign 115s 115s elif c=='y': 115s s[axis,1] = sign 115s 115s elif c=='z': 115s s[axis,2] = sign 115s 115s else: 115s if inum==0: 115s m = int( c) 115s 115s if inum==1 and c!='/': 115s print( 'illegal num in symmetry xyz') 115s 115s 115s if inum==2: 115s n = int( c) 115s if n==5: 115s print( 'illegal translation in symmetry xyz') 115s 115s 115s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 115s 115s sign = 1 115s 115s 115s 115s inum = drel_runtime.aug_add(inum,1) 115s 115s 115s 115s 115s 115s SeitzFromJones = s 115s 115s 115s return SeitzFromJones 115s 115s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 115s def Symop (n,t,ciffile): 115s d = drel_runtime.drel_add(t,5) 115s 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])) 115s 115s 115s return Symop 115s 115s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 115s def SymKey (s,ciffile): 115s if s=='.': 115s n = 1 115s 115s else: 115s n = int( s[0]) 115s 115s SymKey = n 115s 115s 115s return SymKey 115s 115s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 115s def Closest (v,w,ciffile): 115s d = numpy.subtract(v,w) 115s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 115s 115s Closest = list( [drel_runtime.drel_add(v,t),t]) 115s 115s 115s return Closest 115s 115s Set sub_subject to space_group_symop 115s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 115s def SymEquiv (c,x,ciffile): 115s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 115s 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)) 115s 115s 115s return SymEquiv 115s 115s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 115s def AtomType (s,ciffile): 115s m = len( s) 115s n = 1 115s 115s if m>1 and s[1] not in '0123456789': 115s n = 2 115s 115s 115s if m>2 and s[2] in '+-': 115s n = 3 115s 115s 115s if m>3 and s[3] in '+-': 115s n = 4 115s 115s 115s AtomType = s[0:n] 115s 115s 115s return AtomType 115s 115s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 115s All recursive calls will set allow_defaults to False 115s Recursion watch: call stack: ['_exptl_crystal.density_diffrn'] 115s Aliases for _exptl_crystal.density_diffrn: [('_exptl_crystal.density_diffrn', ['_exptl_crystal.density_diffrn', '_exptl_crystal_density_diffrn'])] 115s Executing function for _exptl_crystal.density_diffrn: 115s Recursion watch: call stack: ['_exptl_crystal.density_diffrn', '_cell.atomic_mass'] 115s Aliases for _cell.atomic_mass: [('_cell.atomic_mass', ['_cell.atomic_mass'])] 115s Executing function for _cell.atomic_mass: 117s names in cat = {'_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.length_neutron', '_atom_type.analytical_mass_percent', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_source', '_atom_type.key', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real_cu',. '_atom_type_scat.Cromer_Mann_a4', '_atom_type.electron_count', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_mo', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag_cu', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.oxidation_number', '_atom_type.element_symbol', '_atom_type.atomic_number', '_atom_type.radius_contact'} 117s names in cat -> ['_atom_type_scat.source', '_atom_type_scat.dispersion_imag', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_real', '_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.oxidation_number'] 117s _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'] 117s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 117s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 117s Multiply 12.0 and 15.999 117s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 117s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 117s Multiply 28.0 and 12.011 117s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 117s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 117s Multiply 24.0 and 1.008 117s Set _cell.atomic_mass to derived value 552.488 117s Multiply 1.6605 and 552.488 117s _cell.volume: is_value False provide_value True value '635.3' 117s Set _exptl_crystal.density_diffrn to derived value np.float64(1.4440521391468601) 117s Result: np.float64(1.4440521391468601) Target: '1.444' 117s CIF_CORE3.0.06 is a DDLm dictionary 117s Import mode All applied to following frames 117s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 117s TEMPL_ATTR1.4.08 is a DDLm dictionary 117s Import mode All applied to following frames 117s [] 117s Loopable cats:[] 117s Expansion list:{} 117s Expansion cat/obj values: {} 117s Keys for categories{} 117s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 117s COM_VAL1.4.05 is a DDLm dictionary 117s Import mode All applied to following frames 117s [] 117s Loopable cats:[] 117s Expansion list:{} 117s Expansion cat/obj values: {} 117s Keys for categories{} 117s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 117s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 117s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 117s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 117s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 117s Doing full dictionary initialisation 117s Target id: _refln.d_spacing 117s Target id: _cell.reciprocal_angle_beta 117s Found explicit loop category alias: c for cell 117s Target id: _atom_site.site_symmetry_multiplicity 117s Found explicit loop category alias: a for atom_site 117s Target id: _diffrn_reflns.limit_min 117s Found explicit loop category alias: t for diffrn_reflns 117s Target id: _refine_ls.f_calc_precision 117s Target id: _atom_type_scat.hi_ang_fox_coeffs 117s Found explicit loop category alias: t for atom_type_scat 117s Target id: _exptl_crystal.density_diffrn 117s Target id: _cell.reciprocal_angle_alpha 117s Found explicit loop category alias: c for cell 117s Target id: _atom_sites_cartn_transform.mat_12 117s Target id: _space_group_symop.rt 117s Target id: _atom_sites_cartn_transform.mat_31 117s Target id: _diffrn_standard_refln.hkl 117s Found explicit loop category alias: d for diffrn_standard_refln 117s Target id: _refln.b_calc 117s Target id: _reflns.limit_max 117s Found explicit loop category alias: t for reflns 117s Target id: _atom_sites_cartn_transform.vector 117s Target id: _atom_sites_cartn_transform.mat_11 117s Target id: _cell.orthogonal_matrix 117s Found explicit loop category alias: c for cell 117s Target id: _atom_site.tensor_beta 117s Found explicit loop category alias: a for atom_site 117s Target id: _atom_type_scat.cromer_mann_coeffs 117s Found explicit loop category alias: t for atom_type_scat 117s Target id: _atom_site_aniso.matrix_u 117s Found explicit loop category alias: a for atom_site_aniso 117s Target id: _atom_type_scat.dispersion_real 117s Found explicit loop category alias: q for atom_type_scat 117s Target id: _refln.f_squared_meas_su 117s Target id: _refln.b_meas 117s Target id: _diffrn_reflns_transf_matrix.tij 117s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 117s Target id: _display_colour.rgb 117s Found explicit loop category alias: c for display_colour 117s Target id: _atom_site.type_symbol 117s Target id: _refln.form_factor_table 117s Found explicit loop category alias: r for refln 117s Target id: _refine_ls.r_factor_all 117s Target id: _refine_diff.density_rms 117s Target id: _atom_type.key 117s Target id: _model_site.adp_matrix_beta 117s Found explicit loop category alias: m for model_site 117s Set sub_subject to atom_site 117s Set sub_subject to space_group_symop 117s Target id: _atom_sites_cartn_transform.mat_21 117s Target id: _model_site.radius_bond 117s Found explicit loop category alias: m for model_site 117s Found category used as item tag: subscribing 117s Set sub_subject to atom_type 117s Target id: _cell.reciprocal_vector_b 117s Found explicit loop category alias: c for cell 117s Target id: _cell.convert_uiso_to_uij 117s Found explicit loop category alias: c for cell 117s Target id: _geom_angle.value 117s Found explicit loop category alias: a for geom_angle 117s Found category used as item tag: subscribing 117s Set sub_subject to atom_site 117s Target id: _refln.f_meas_su 117s Target id: _cell.reciprocal_length_a 117s Target id: _cell.metric_tensor 117s Found explicit loop category alias: c for cell 117s Target id: _model_site.type_symbol 117s Target id: _space_group.crystal_system 117s Target id: _model_site.adp_eigen_system 117s Target id: _diffrn_orient_refln.hkl 117s Found explicit loop category alias: a for diffrn_orient_refln 117s Target id: _atom_site.cartn_xyz 117s Found explicit loop category alias: a for atom_site 117s Target id: _atom_site_aniso.type_symbol 117s Target id: _model_site.cartn_xyz 117s Found explicit loop category alias: m for model_site 117s Target id: _cell.vector_a 117s Target id: _geom_hbond.angle_dha 117s Found explicit loop category alias: a for geom_hbond 117s Found category used as item tag: subscribing 117s Set sub_subject to atom_site 117s Target id: _refln.phase_calc 117s Target id: _atom_type.number_in_cell 117s Found explicit loop category alias: t for atom_type 117s Target id: _refln.f_complex 117s Found explicit loop category alias: r for refln 117s Found category used as item tag: subscribing 117s Set sub_subject to atom_type_scat 117s Target id: _space_group.multiplicity 117s Target id: model_site 117s Found category used as item tag: subscribing 117s Set sub_subject to atom_type 117s Found category used as item tag: subscribing 117s Set sub_subject to atom_type 117s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 117s atomlist = list() 117s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 117s print('names in cat = %s' % repr(__pyallitems)) 117s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 117s print('names in cat -> %s' % repr(__pycitems)) 117s if len(__pycitems)==0: 117s __pydummy = ciffile['_atom_site.label'] 117s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 117s print('After category creation, names in cat ->' + repr(__pycitems)) 117s 117s __loop_range1 = range(len(ciffile[__pycitems[0]])) 117s for __pi1 in __loop_range1: 117s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 117s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 117s 117s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 117s 117s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 117s 117s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 117s 117s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 117s 117s 117s molelist = list() 117s dmin = ciffile['_geom.bond_distance_min'] 117s m = 0 117s n = 0 117s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 117s if m1!=0: 117s continue 117s 117s m = drel_runtime.aug_add(m,1) 117s 117s n = drel_runtime.aug_add(n,1) 117s 117s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 117s 117s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 117s 117s while True: 117s connect = "no" 117s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 117s if m2!=m: 117s continue 117s 117s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 117s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 117s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 117s print('names in cat = %s' % repr(__pyallitems)) 117s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 117s print('names in cat -> %s' % repr(__pycitems)) 117s if len(__pycitems)==0: 117s __pydummy = ciffile['_space_group_symop.id'] 117s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 117s print('After category creation, names in cat ->' + repr(__pycitems)) 117s 117s __loop_range2 = range(len(ciffile[__pycitems[0]])) 117s for ns in __loop_range2: 117s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 117s bxyz,tran = Closest( axyz,a2,ciffile) 117s 117s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 117s 117s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 117s 117s if d>dmin and d %s' % repr(__pycitems)) 117s if len(__pycitems)==0: 117s __pydummy = ciffile['_model_site.label'] 117s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 117s print('After category creation, names in cat ->' + repr(__pycitems)) 117s 117s __loop_range1 = range(len(ciffile[__pycitems[0]])) 117s for i in __loop_range1: 117s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 117s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 117s print('names in cat = %s' % repr(__pyallitems)) 117s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 117s print('names in cat -> %s' % repr(__pycitems)) 117s if len(__pycitems)==0: 117s __pydummy = ciffile['_model_site.label'] 117s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 117s print('After category creation, names in cat ->' + repr(__pycitems)) 117s 117s __loop_range2 = range(len(ciffile[__pycitems[0]])) 117s for j in __loop_range2: 117s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 117s continue 117s 117s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 117s 117s d1 = numpy.linalg.norm( v1) 117s 117s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 117s continue 117s 117s 117s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 117s 117s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 117s print('names in cat = %s' % repr(__pyallitems)) 117s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 117s print('names in cat -> %s' % repr(__pycitems)) 117s if len(__pycitems)==0: 117s __pydummy = ciffile['_model_site.label'] 117s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 117s print('After category creation, names in cat ->' + repr(__pycitems)) 117s 117s __loop_range3 = range(len(ciffile[__pycitems[0]])) 117s __loop_range3 = [a for a in __loop_range3 if a > j] 117s for k in __loop_range3: 117s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 117s continue 117s 117s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 117s 117s d2 = numpy.linalg.norm( v2) 117s 117s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 117s continue 117s 117s 117s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 117s 117s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 117s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 117s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 117s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 117s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 117s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 117s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 117s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 117s 117s 117s 117s 117s 117s 117s 117s 117s Target id: _space_group_symop.r 117s Target id: _atom_site.fract_xyz 117s Found explicit loop category alias: a for atom_site 117s Target id: _refln.hkl 117s Found explicit loop category alias: r for refln 117s Target id: _cell.reciprocal_length_b 117s Target id: _model_site.fract_xyz 117s Found explicit loop category alias: m for model_site 117s Found category used as item tag: subscribing 117s Set sub_subject to atom_site 117s Target id: _cell.reciprocal_length_c 117s Target id: _cell.reciprocal_orthogonal_matrix 117s Target id: _cell.reciprocal_metric_tensor 117s Found explicit loop category alias: c for cell 117s Target id: _cell.vector_c 117s Target id: _refln.sin_theta_over_lambda 117s Found explicit loop category alias: r for refln 117s Target id: _cell.reciprocal_vector_c 117s Found explicit loop category alias: c for cell 117s Target id: _atom_sites_cartn_transform.mat_23 117s Target id: _space_group_symop.seitz_matrix 117s Target id: _atom_sites_cartn_transform.matrix 117s Target id: _cell.vector_b 117s Target id: _exptl_crystal.colour 117s Target id: _geom_hbond.distance_da 117s Found explicit loop category alias: g for geom_hbond 117s Found category used as item tag: subscribing 117s Set sub_subject to atom_site 117s Found category used as item tag: subscribing 117s Set sub_subject to atom_site 117s Target id: _atom_type.radius_contact 117s Target id: _refine_diff.density_max 117s Target id: geom_bond 117s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 117s dmin = ciffile['_geom.bond_distance_min'] 117s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 117s print('names in cat = %s' % repr(__pyallitems)) 117s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 117s print('names in cat -> %s' % repr(__pycitems)) 117s if len(__pycitems)==0: 117s __pydummy = ciffile['_model_site.label'] 117s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 117s print('After category creation, names in cat ->' + repr(__pycitems)) 117s 117s __loop_range1 = range(len(ciffile[__pycitems[0]])) 117s for i in __loop_range1: 117s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 117s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 117s print('names in cat = %s' % repr(__pyallitems)) 117s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 117s print('names in cat -> %s' % repr(__pycitems)) 117s if len(__pycitems)==0: 117s __pydummy = ciffile['_model_site.label'] 117s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 117s print('After category creation, names in cat ->' + repr(__pycitems)) 117s 117s __loop_range2 = range(len(ciffile[__pycitems[0]])) 117s for j in __loop_range2: 117s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 117s continue 117s 117s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 117s 117s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 117s continue 117s 117s 117s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 117s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 117s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 117s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 117s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 117s 117s 117s 117s 117s 117s 117s Target id: _diffrn_refln.hkl 117s Found explicit loop category alias: a for diffrn_refln 117s Target id: _cell.atomic_mass 117s Target id: _atom_type_scat.dispersion_imag 117s Found explicit loop category alias: q for atom_type_scat 117s Target id: _atom_sites_cartn_transform.mat_22 117s Target id: _geom_hbond.distance_ha 117s Found explicit loop category alias: g for geom_hbond 117s Found category used as item tag: subscribing 117s Set sub_subject to atom_site 117s Found category used as item tag: subscribing 117s Set sub_subject to atom_site 117s Target id: _reflns_shell.d_res_limits 117s Found explicit loop category alias: s for reflns_shell 117s Target id: _cell.convert_uij_to_betaij 117s Found explicit loop category alias: c for cell 117s Target id: _cell.reciprocal_angle_gamma 117s Found explicit loop category alias: c for cell 117s Target id: _refln.f_squared_calc 117s Target id: _refln.f_squared_meas 117s Target id: _refln.a_calc 117s Target id: _space_group_symop.t 117s Target id: _cell.volume 117s Found explicit loop category alias: c for cell 117s Target id: _atom_sites_fract_transform.matrix 117s Found explicit loop category alias: a for atom_sites_fract_transform 117s Target id: _refine_diff.density_min 117s Target id: _model_site.radius_contact 117s Found explicit loop category alias: m for model_site 117s Found category used as item tag: subscribing 117s Set sub_subject to atom_type 117s Target id: _atom_sites_cartn_transform.mat_32 117s Target id: _reflns.limit_min 117s Found explicit loop category alias: t for reflns 117s Target id: atom_type 117s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 117s typelist = list() 117s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 117s print('names in cat = %s' % repr(__pyallitems)) 117s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 117s print('names in cat -> %s' % repr(__pycitems)) 117s if len(__pycitems)==0: 117s __pydummy = ciffile['_atom_site.label'] 117s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 117s print('After category creation, names in cat ->' + repr(__pycitems)) 117s 117s __loop_range1 = range(len(ciffile[__pycitems[0]])) 117s for __pi1 in __loop_range1: 117s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 117s if type not in typelist: 117s typelist = drel_runtime.aug_append(typelist,type) 117s 117s 117s 117s for type in copy(typelist): 117s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 117s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 117s 117s 117s 117s Target id: _geom_contact.distance 117s Found explicit loop category alias: c for geom_contact 117s Found category used as item tag: subscribing 117s Set sub_subject to atom_site 117s Target id: _exptl_crystal.f_000 117s Target id: _atom_type_scat.dispersion 117s Found explicit loop category alias: s for atom_type_scat 117s Target id: geom_torsion 117s Syntax error at position 1410, line 28989 token =, value = 117s Surrounding text: .atom_site_label_1 = m1.label 117s .atom_site_label_2 *= m2.label 117s .atom_site_label_3 = m3.label 117s 117s Syntax error in method for geom_torsion; leaving as is 117s ("", 'SyntaxError()') 117s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 117s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 117s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 117s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 117s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 117s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 117s tok = call_errorfunc(self.errorfunc, errtoken, self) 117s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 117s r = errorfunc(token) 117s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 117s raise SyntaxError 117s None 117s Target id: _diffrn_reflns.limit_max 117s Found explicit loop category alias: t for diffrn_reflns 117s Target id: _atom_sites_cartn_transform.mat_13 117s Target id: _geom_bond.distance 117s Found explicit loop category alias: b for geom_bond 117s Found category used as item tag: subscribing 117s Set sub_subject to atom_site 117s Target id: _atom_site_aniso.matrix_b 117s Found explicit loop category alias: a for atom_site_aniso 117s Target id: _space_group_symop.id 117s Target id: _refln.f_meas 117s Target id: _cell_measurement_refln.hkl 117s Found explicit loop category alias: c for cell_measurement_refln 117s Target id: _geom_hbond.distance_dh 117s Found explicit loop category alias: g for geom_hbond 117s Found category used as item tag: subscribing 117s Set sub_subject to atom_site 117s Found category used as item tag: subscribing 117s Set sub_subject to atom_site 117s Target id: _exptl_crystal_face.hkl 117s Found explicit loop category alias: f for exptl_crystal_face 117s Target id: _atom_sites_fract_transform.vector 117s Found explicit loop category alias: t for atom_sites_fract_transform 117s Target id: _diffrn_orient_matrix.ubij 117s Found explicit loop category alias: o for diffrn_orient_matrix 117s Target id: _refln.intensity_calc 117s Target id: geom_contact 117s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 117s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 117s print('names in cat = %s' % repr(__pyallitems)) 117s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 117s print('names in cat -> %s' % repr(__pycitems)) 117s if len(__pycitems)==0: 117s __pydummy = ciffile['_model_site.label'] 117s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 117s print('After category creation, names in cat ->' + repr(__pycitems)) 117s 117s __loop_range1 = range(len(ciffile[__pycitems[0]])) 117s for __pi1 in __loop_range1: 117s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 117s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 117s 117s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 117s print('names in cat = %s' % repr(__pyallitems)) 117s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 117s print('names in cat -> %s' % repr(__pycitems)) 117s if len(__pycitems)==0: 117s __pydummy = ciffile['_model_site.label'] 117s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 117s print('After category creation, names in cat ->' + repr(__pycitems)) 117s 117s __loop_range2 = range(len(ciffile[__pycitems[0]])) 117s for __pi2 in __loop_range2: 117s if ciffile["_model_site.symop"][__pi2]!='1_555': 117s continue 117s 117s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 117s 117s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 117s 117s label = ciffile["_model_site.label"][__pi2] 117s 117s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 117s print('names in cat = %s' % repr(__pyallitems)) 117s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 117s print('names in cat -> %s' % repr(__pycitems)) 117s if len(__pycitems)==0: 117s __pydummy = ciffile['_space_group_symop.id'] 117s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 117s print('After category creation, names in cat ->' + repr(__pycitems)) 117s 117s __loop_range3 = range(len(ciffile[__pycitems[0]])) 117s for ns in __loop_range3: 117s 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]) 117s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 117s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 117s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 117s tran = list( StarList([i,j,k])) 117s bxyz = drel_runtime.drel_add(axyz,tran) 117s 117s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 117s 117s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 117s 117s if dradc: 117s continue 117s 117s 117s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 117s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 117s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 117s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 117s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 117s 117s 117s 117s 117s 117s 117s 117s 117s 117s 117s 117s 117s Target id: _atom_sites_cartn_transform.mat_33 117s 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 }"] 117s 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 }'] 117s 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 }"] 117s 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 }"] 117s 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 }'] 117s 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 }'] 117s 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 }"] 117s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 117s def SymLat (s,ciffile): 117s if s[0]==' ': 117s v = StarList([5,5,5]) 117s 117s else: 117s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 117s 117s SymLat = numpy.subtract(v,5) 117s 117s 117s return SymLat 117s 117s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 117s def SeitzFromJones (j,ciffile): 117s joneschrs = "123456xyz/,+- " 117s 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') 117s 117s axis = 0 117s 117s sign = 1 117s 117s inum = 0 117s 117s for i in range(0,numpy.subtract(len( j),1)+1,1): 117s c = j[i] 117s if c not in joneschrs: 117s print( 'illegal char in symmetry xyz') 117s 117s 117s if c==' ': 117s continue 117s 117s 117s if c==',': 117s axis = drel_runtime.aug_add(axis,1) 117s inum = 0 117s 117s sign = 1 117s 117s 117s elif c=='+': 117s sign = drel_runtime.drel_dot(+1,1) 117s 117s elif c=='-': 117s sign = drel_runtime.drel_dot(-1,1) 117s 117s elif c=='x': 117s s[axis,0] = sign 117s 117s elif c=='y': 117s s[axis,1] = sign 117s 117s elif c=='z': 117s s[axis,2] = sign 117s 117s else: 117s if inum==0: 117s m = int( c) 117s 117s if inum==1 and c!='/': 117s print( 'illegal num in symmetry xyz') 117s 117s 117s if inum==2: 117s n = int( c) 117s if n==5: 117s print( 'illegal translation in symmetry xyz') 117s 117s 117s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 117s 117s sign = 1 117s 117s 117s 117s inum = drel_runtime.aug_add(inum,1) 117s 117s 117s 117s 117s 117s SeitzFromJones = s 117s 117s 117s return SeitzFromJones 117s 117s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 117s def Symop (n,t,ciffile): 117s d = drel_runtime.drel_add(t,5) 117s 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])) 117s 117s 117s return Symop 117s 117s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 117s def SymKey (s,ciffile): 117s if s=='.': 117s n = 1 117s 117s else: 117s n = int( s[0]) 117s 117s SymKey = n 117s 117s 117s return SymKey 117s 117s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 117s def Closest (v,w,ciffile): 117s d = numpy.subtract(v,w) 117s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 117s 117s Closest = list( [drel_runtime.drel_add(v,t),t]) 117s 117s 117s return Closest 117s 117s Set sub_subject to space_group_symop 117s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 117s def SymEquiv (c,x,ciffile): 117s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 117s 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)) 117s 117s 117s return SymEquiv 117s 117s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 117s def AtomType (s,ciffile): 117s m = len( s) 117s n = 1 117s 117s if m>1 and s[1] not in '0123456789': 117s n = 2 117s 117s 117s if m>2 and s[2] in '+-': 117s n = 3 117s 117s 117s if m>3 and s[3] in '+-': 117s n = 4 117s 117s 117s AtomType = s[0:n] 117s 117s 117s return AtomType 117s 117s _model_site.adp_eigen_system: is_value False provide_value True value ['?', '?'] 117s All recursive calls will set allow_defaults to False 117s Recursion watch: call stack: ['_model_site.adp_eigen_system'] 117s Aliases for _model_site.adp_eigen_system: [] 117s Executing function for _model_site.adp_eigen_system: 117s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta'] 117s Aliases for _model_site.adp_matrix_beta: [('_model_site.adp_matrix_beta', ['_model_site.adp_matrix_beta'])] 117s Executing function for _model_site.adp_matrix_beta: 117s _model_site.label: is_value False provide_value True value ['o1', 'o2'] 117s _model_site.symop: is_value False provide_value True value ['1_555', '1_555'] 117s Function passed variables 'o1' '1_555' 117s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _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)'] 117s _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)'] 117s _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)'] 117s _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)'] 117s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 117s _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'] 117s Keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _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)'] 117s _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)'] 117s _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)'] 117s _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)'] 117s _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)'] 117s _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)'] 117s Keyed packet: ['o1', 0.029, 0.033, 0.043, -0.008, 0.017, -0.007] 117s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.id'] 117s Aliases for _space_group_symop.id: [('_space_group_symop.id', ['_space_group_symop.id', '_space_group_symop_id', '_symmetry_equiv.pos_site_id'])] 117s Executing function for _space_group_symop.id: 117s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 117s Function passed variables 0 117s Function passed variables 1 117s Function passed variables 2 117s Function passed variables 3 117s Adding _space_group_symop.id, found pre-existing names: ['_space_group_symop.operation_xyz'] 117s _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'] 117s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 117s 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']} 117s Set _space_group_symop.id to derived value [1, 2, 3, 4] 117s Test key is [1, 2, 3, 4] 117s Getting packet for key 1 117s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 117s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 117s Keyed packet: ['+x,+y,+z', 1] 117s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R'] 117s Aliases for _space_group_symop.R: [] 117s Executing function for _space_group_symop.R: 117s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R', '_space_group_symop.seitz_matrix'] 117s Aliases for _space_group_symop.seitz_matrix: [] 117s Executing function for _space_group_symop.seitz_matrix: 117s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 117s Function passed variables '+x,+y,+z' 117s Multiply 1 and 1 117s Multiply 1 and 1 117s Multiply 1 and 1 117s Function passed variables '1/2-x,1/2+y,-z' 117s Multiply 1 and 1 117s Multiply -1 and 1 117s Multiply 1 and 1 117s Multiply 1 and 1 117s Multiply -1 and 1 117s Function passed variables '-x,-y,-z' 117s Multiply -1 and 1 117s Multiply -1 and 1 117s Multiply -1 and 1 117s Function passed variables '1/2+x,1/2-y,+z' 117s Multiply 1 and 1 117s Multiply 1 and 1 117s Multiply 1 and 1 117s Multiply -1 and 1 117s Multiply 1 and 1 117s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.id'] 117s _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'] 117s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 117s 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']} 117s 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]]] 117s 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]] 117s 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]] 117s 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]] 117s 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]] 117s Adding _space_group_symop.R, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.id'] 117s _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'] 117s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 117s 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']} 117s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 117s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 117s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 117s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 117s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 117s [0., 1., 0., 0.], 117s [0., 0., 1., 0.], 117s [0., 0., 0., 1.]]), array([[1., 0., 0.], 117s [0., 1., 0.], 117s [0., 0., 1.]])] 117s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta'] 117s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 117s Executing function for _atom_site.tensor_beta: 117s _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)'] 117s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 117s Function passed variables 'o1' 'uani' 0.035 None 117s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su'} 117s names in cat -> ['_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 117s Aliases for _atom_site_aniso.matrix_u: [] 117s Executing function for _atom_site_aniso.matrix_u: 117s _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)'] 117s _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)'] 117s _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)'] 117s _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)'] 117s _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)'] 117s _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)'] 117s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 117s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 117s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 117s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 117s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 117s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 117s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 117s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 117s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 117s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 117s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_13', '_atom_site_aniso.label', '_atom_site_aniso.u_23', '_atom_site_aniso.u_12', '_atom_site_aniso.u_33', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22'] 117s _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)'] 117s _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]]] 117s 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']} 117s 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]]] 117s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 117s Aliases for _cell.convert_uij_to_betaij: [] 117s Executing function for _cell.convert_uij_to_betaij: 117s Multiply 1.4142 and 3.141592653589793 117s 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'] 117s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 117s Executing function for _cell.reciprocal_length_a: 117s 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'] 117s Aliases for _cell.reciprocal_vector_a: [] 117s Executing function for _cell.reciprocal_vector_a: 117s 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'] 117s Aliases for _cell.vector_b: [] 117s Executing function for _cell.vector_b: 117s 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'] 117s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 117s Executing function for _cell.orthogonal_matrix: 117s _cell.length_a: is_value False provide_value True value '11.520(12)' 117s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 117s Multiply 11.52 and 0.9998942911478927 117s 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'] 117s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 117s Executing function for _cell.reciprocal_angle_gamma: 117s _cell.angle_alpha: is_value False provide_value True value '90.00000' 117s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 117s Multiply 6.123233995736766e-17 and -0.014539825647274367 117s _cell.angle_gamma: is_value False provide_value True value '90.00000' 117s _cell.angle_alpha: is_value False provide_value True value '90.00000' 117s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 117s Multiply 1.0 and 0.9998942911478927 117s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 117s Multiply 11.518782234023725 and 1.0 117s _cell.length_a: is_value False provide_value True value '11.520(12)' 117s Multiply -1 and 11.52 117s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 117s Multiply -11.52 and 0.9998942911478927 117s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 117s Multiply -11.518782234023725 and -1.6081226496766364e-16 117s _cell.length_b: is_value False provide_value True value '11.210(11)' 117s _cell.angle_alpha: is_value False provide_value True value '90.00000' 117s Multiply 11.21 and 1.0 117s _cell.length_a: is_value False provide_value True value '11.520(12)' 117s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 117s Multiply 11.52 and -0.014539825647274367 117s _cell.length_b: is_value False provide_value True value '11.210(11)' 117s _cell.angle_alpha: is_value False provide_value True value '90.00000' 117s Multiply 11.21 and 6.123233995736766e-17 117s _cell.length_c: is_value False provide_value True value '4.920(5)' 117s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 117s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 117s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 117s 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'] 117s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 117s Executing function for _cell.vector_c: 117s _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]] 117s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 117s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 117s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 117s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 117s _cell.volume: is_value False provide_value True value '635.3' 117s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 117s Set _cell.reciprocal_length_a to derived value np.float64(0.08681441838501497) 117s 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'] 117s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 117s Executing function for _cell.reciprocal_length_b: 117s 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'] 117s Aliases for _cell.reciprocal_vector_b: [] 117s Executing function for _cell.reciprocal_vector_b: 117s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 117s 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'] 117s Aliases for _cell.vector_a: [] 117s Executing function for _cell.vector_a: 117s _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]] 117s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 117s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 117s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 117s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 117s _cell.volume: is_value False provide_value True value '635.3' 117s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 117s Set _cell.reciprocal_length_b to derived value np.float64(0.08920574309994762) 117s 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'] 117s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 117s Executing function for _cell.reciprocal_length_c: 117s 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'] 117s Aliases for _cell.reciprocal_vector_c: [] 117s Executing function for _cell.reciprocal_vector_c: 117s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 117s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 117s _cell.volume: is_value False provide_value True value '635.3' 117s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 117s Set _cell.reciprocal_length_c to derived value np.float64(0.20327278451125455) 117s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 117s [0. , 0.08920574, 0. ], 117s [0. , 0. , 0.20327278]]) 117s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 117s [0. , 0.39632687, 0. ], 117s [0. , 0. , 0.90310853]]) 117s Multiply matrix([[0.3857026 , 0. , 0. ], 117s [0. , 0.39632687, 0. ], 117s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 117s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 117s [-0.00317061, 0.01307879, -0.00277429], 117s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 117s [0. , 0.39632687, 0. ], 117s [0. , 0. , 0.90310853]]) 117s Function passed variables 'o2' 'uiso' 0.033 None 117s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 117s Aliases for _cell.convert_uiso_to_uij: [] 117s Executing function for _cell.convert_uiso_to_uij: 117s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 117s 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'] 117s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 117s Executing function for _cell.reciprocal_angle_beta: 117s _cell.angle_alpha: is_value False provide_value True value '90.00000' 117s _cell.angle_gamma: is_value False provide_value True value '90.00000' 117s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 117s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 117s _cell.angle_alpha: is_value False provide_value True value '90.00000' 117s _cell.angle_gamma: is_value False provide_value True value '90.00000' 117s Multiply 1.0 and 1.0 117s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 117s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 117s 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'] 117s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 117s Executing function for _cell.reciprocal_angle_alpha: 117s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 117s _cell.angle_gamma: is_value False provide_value True value '90.00000' 117s Multiply -0.014539825647274367 and 6.123233995736766e-17 117s _cell.angle_alpha: is_value False provide_value True value '90.00000' 117s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 117s _cell.angle_gamma: is_value False provide_value True value '90.00000' 117s Multiply 0.9998942911478927 and 1.0 117s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 117s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 117s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 117s 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]] 117s 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]] 117s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 117s Multiply array([[0.3857026 , 0. , 0. ], 117s [0. , 0.39632687, 0. ], 117s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 117s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 117s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 117s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 117s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 117s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 117s [0. , 0.39632687, 0. ], 117s [0. , 0. , 0.90310853]]) 117s Function passed variables 'o3' 'uani' 0.043 None 117s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su'} 117s names in cat -> ['_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _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]]] 117s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 117s Multiply array([[0.3857026 , 0. , 0. ], 117s [0. , 0.39632687, 0. ], 117s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 117s [-0.003, 0.033, -0.007], 117s [ 0.018, -0.007, 0.064]]) 117s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 117s [-0.00118898, 0.01307879, -0.00277429], 117s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 117s [0. , 0.39632687, 0. ], 117s [0. , 0. , 0.90310853]]) 117s Function passed variables 'c1' 'uani' 0.029 None 117s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su'} 117s names in cat -> ['_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _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]]] 117s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 117s Multiply array([[0.3857026 , 0. , 0. ], 117s [0. , 0.39632687, 0. ], 117s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 117s [ 0. , 0.036, -0.004], 117s [ 0.005, -0.004, 0.023]]) 117s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 117s [ 0. , 0.01426777, -0.00158531], 117s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 117s [0. , 0.39632687, 0. ], 117s [0. , 0. , 0.90310853]]) 117s Function passed variables 'c2' 'uani' 0.031 None 117s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su'} 117s names in cat -> ['_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _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]]] 117s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 117s Multiply array([[0.3857026 , 0. , 0. ], 117s [0. , 0.39632687, 0. ], 117s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 117s [ 0.003, 0.032, -0.007], 117s [ 0.003, -0.007, 0.035]]) 117s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 117s [ 0.00118898, 0.01268246, -0.00277429], 117s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 117s [0. , 0.39632687, 0. ], 117s [0. , 0. , 0.90310853]]) 117s Function passed variables 'c3' 'uani' 0.04 None 117s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su'} 117s names in cat -> ['_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _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]]] 117s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 117s Multiply array([[0.3857026 , 0. , 0. ], 117s [0. , 0.39632687, 0. ], 117s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 117s [ 0.011, 0.041, -0.01 ], 117s [ 0.003, -0.01 , 0.035]]) 117s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 117s [ 0.0043596 , 0.0162494 , -0.00396327], 117s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 117s [0. , 0.39632687, 0. ], 117s [0. , 0. , 0.90310853]]) 117s Function passed variables 'c4' 'uani' 0.045 None 117s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su'} 117s names in cat -> ['_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _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]]] 117s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 117s Multiply array([[0.3857026 , 0. , 0. ], 117s [0. , 0.39632687, 0. ], 117s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 117s [ 0.014, 0.034, -0.01 ], 117s [-0.006, -0.01 , 0.045]]) 117s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 117s [ 0.00554858, 0.01347511, -0.00396327], 117s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 117s [0. , 0.39632687, 0. ], 117s [0. , 0. , 0.90310853]]) 117s Function passed variables 'c5' 'uani' 0.045 None 117s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su'} 117s names in cat -> ['_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _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]]] 117s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 117s Multiply array([[0.3857026 , 0. , 0. ], 117s [0. , 0.39632687, 0. ], 117s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 117s [ 0.011, 0.042, -0.01 ], 117s [-0.002, -0.01 , 0.035]]) 117s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 117s [ 0.0043596 , 0.01664573, -0.00396327], 117s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 117s [0. , 0.39632687, 0. ], 117s [0. , 0. , 0.90310853]]) 117s Function passed variables 'c6' 'uani' 0.038 None 117s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su'} 117s names in cat -> ['_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _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]]] 117s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 117s Multiply array([[0.3857026 , 0. , 0. ], 117s [0. , 0.39632687, 0. ], 117s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 117s [ 0.003, 0.026, -0.005], 117s [-0.002, -0.005, 0.044]]) 117s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 117s [ 0.00118898, 0.0103045 , -0.00198163], 117s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 117s [0. , 0.39632687, 0. ], 117s [0. , 0. , 0.90310853]]) 117s Function passed variables 'c7' 'uani' 0.029 None 117s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su'} 117s names in cat -> ['_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _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]]] 117s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 117s Multiply array([[0.3857026 , 0. , 0. ], 117s [0. , 0.39632687, 0. ], 117s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 117s [ 0.005, 0.028, -0.002], 117s [ 0.006, -0.002, 0.031]]) 117s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 117s [ 0.00198163, 0.01109715, -0.00079265], 117s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 117s [0. , 0.39632687, 0. ], 117s [0. , 0. , 0.90310853]]) 117s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.u_iso_or_equiv', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_x'] 117s _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)'] 117s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 117s 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']} 117s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _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)'] 117s _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)'] 117s _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)'] 117s _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)'] 117s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 117s _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'] 117s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 117s Compound keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0, array([[ 0.00431423, -0.00122291, 0.00592163], 117s [-0.00122291, 0.00518347, -0.00250548], 117s [ 0.00592163, -0.00250548, 0.03507102]])] 117s Multiply array([[1., 0., 0.], 117s [0., 1., 0.], 117s [0., 0., 1.]]) and array([[ 0.00431423, -0.00122291, 0.00592163], 117s [-0.00122291, 0.00518347, -0.00250548], 117s [ 0.00592163, -0.00250548, 0.03507102]]) 117s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.RT'] 117s Aliases for _space_group_symop.RT: [] 117s Executing function for _space_group_symop.RT: 117s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 117s Function passed variables array([[1., 0., 0.], 117s [0., 1., 0.], 117s [0., 0., 1.]]) 117s Function passed variables array([[-1., 0., 0.], 117s [ 0., 1., 0.], 117s [ 0., 0., -1.]]) 117s Function passed variables array([[-1., 0., 0.], 117s [ 0., -1., 0.], 117s [ 0., 0., -1.]]) 117s Function passed variables array([[ 1., 0., 0.], 117s [ 0., -1., 0.], 117s [ 0., 0., 1.]]) 117s Adding _space_group_symop.RT, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.id'] 117s _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'] 117s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 117s 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']} 117s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 117s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 117s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 117s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 117s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 117s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 117s [0., 1., 0., 0.], 117s [0., 0., 1., 0.], 117s [0., 0., 0., 1.]]), array([[1., 0., 0.], 117s [0., 1., 0.], 117s [0., 0., 1.]]), array([[1., 0., 0.], 117s [0., 1., 0.], 117s [0., 0., 1.]])] 117s Multiply matrix([[ 0.00431423, -0.00122291, 0.00592163], 117s [-0.00122291, 0.00518347, -0.00250548], 117s [ 0.00592163, -0.00250548, 0.03507102]]) and array([[1., 0., 0.], 117s [0., 1., 0.], 117s [0., 0., 1.]]) 117s Function passed variables 'o2' '1_555' 117s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _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)'] 117s _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)'] 117s _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)'] 117s _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)'] 117s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 117s _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'] 117s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 117s Keyed packet: ['o2', 0.4009, 0.5162, 0.229, 0.033, 'uiso', 1.0, array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 117s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 117s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])] 117s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 117s _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)'] 117s _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)'] 117s _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)'] 117s _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)'] 117s _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)'] 117s _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)'] 117s _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]]] 117s Keyed packet: ['o2', 0.029, 0.031, 0.04, -0.008, 0.015, -0.01, array([[ 0.029, -0.008, 0.015], 117s [-0.008, 0.031, -0.01 ], 117s [ 0.015, -0.01 , 0.04 ]])] 117s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 117s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 117s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 117s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 117s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 117s Keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 117s [0., 1., 0., 0.], 117s [0., 0., 1., 0.], 117s [0., 0., 0., 1.]]), array([[1., 0., 0.], 117s [0., 1., 0.], 117s [0., 0., 1.]]), array([[1., 0., 0.], 117s [0., 1., 0.], 117s [0., 0., 1.]])] 117s Multiply array([[1., 0., 0.], 117s [0., 1., 0.], 117s [0., 0., 1.]]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 117s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 117s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 117s Multiply matrix([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 117s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 117s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) and array([[1., 0., 0.], 117s [0., 1., 0.], 118s [0., 0., 1.]]). 118s Adding _model_site.adp_matrix_beta, found pre-existing names: ['_model_site.symop', '_model_site.label'] 118s _model_site.symop: is_value False provide_value False value ['1_555', '1_555'] 118s _model_site.adp_matrix_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]]] 118s 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']} 118s Set _model_site.adp_matrix_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]]] 118s Function passed variables [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 118s _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]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 118s Multiply matrix([[ 0.04969466, -0.01408649, 0.06820999], 118s [-0.01370887, 0.05810675, -0.02808647], 118s [ 0.0284118 , -0.01212214, 0.17155753]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 118s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 118s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 118s Multiply 2 and 9.869604401089358 118s Function passed variables [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]] 118s _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]] 118s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 118s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 118s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]] 118s Multiply matrix([[ 5.65490924e-02, -9.34427827e-18, 1.92518387e-03], 118s [-1.54074396e-33, 5.81067512e-02, -2.09831779e-17], 118s [-1.82145965e-17, -5.65137526e-18, 1.32393634e-01]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 118s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 118s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 118s Multiply 2 and 9.869604401089358 118s Adding _model_site.adp_eigen_system, found pre-existing names: ['_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta'] 118s _model_site.symop: is_value False provide_value False value ['1_555', '1_555'] 118s _model_site.adp_eigen_system: is_value False provide_value True value [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]] 118s 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']} 118s Set _model_site.adp_eigen_system to derived value [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]] 118s adp eigensystem is: [[[0.05786242151335419, 0.537659550033893, -0.8426389638684545, 0.02969486198063539], [0.029407886983664387, 0.7520572535414277, 0.49519077216564394, 0.43496664993734646], [0.017247695996593163, -0.3812244688540813, -0.21153173693961522, 0.8999567926374205]], [[0.032999128154941965, 0.7071839130661621, -0.7071478278559411, 6.813768208244922e-17], [0.03299912815494196, -0.7070296408923963, -0.7070657321343073, -3.1099237348780336e-17], [0.03299912815494194, -1.569921172822389e-16, -1.570001311477903e-16, -1.0]]] 118s CIF_CORE3.0.06 is a DDLm dictionary 118s Import mode All applied to following frames 119s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 119s TEMPL_ATTR1.4.08 is a DDLm dictionary 119s Import mode All applied to following frames 119s [] 119s Loopable cats:[] 119s Expansion list:{} 119s Expansion cat/obj values: {} 119s Keys for categories{} 119s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 119s COM_VAL1.4.05 is a DDLm dictionary 119s Import mode All applied to following frames 119s [] 119s Loopable cats:[] 119s Expansion list:{} 119s Expansion cat/obj values: {} 119s Keys for categories{} 119s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 119s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 119s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 119s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 119s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 119s Doing full dictionary initialisation 119s Target id: _refln.d_spacing 119s Target id: _cell.reciprocal_angle_beta 119s Found explicit loop category alias: c for cell 119s Target id: _atom_site.site_symmetry_multiplicity 119s Found explicit loop category alias: a for atom_site 119s Target id: _diffrn_reflns.limit_min 119s Found explicit loop category alias: t for diffrn_reflns 119s Target id: _refine_ls.f_calc_precision 119s Target id: _atom_type_scat.hi_ang_fox_coeffs 119s Found explicit loop category alias: t for atom_type_scat 119s Target id: _exptl_crystal.density_diffrn 119s Target id: _cell.reciprocal_angle_alpha 119s Found explicit loop category alias: c for cell 119s Target id: _atom_sites_cartn_transform.mat_12 119s Target id: _space_group_symop.rt 119s Target id: _atom_sites_cartn_transform.mat_31 119s Target id: _diffrn_standard_refln.hkl 119s Found explicit loop category alias: d for diffrn_standard_refln 119s Target id: _refln.b_calc 119s Target id: _reflns.limit_max 119s Found explicit loop category alias: t for reflns 119s Target id: _atom_sites_cartn_transform.vector 119s Target id: _atom_sites_cartn_transform.mat_11 119s Target id: _cell.orthogonal_matrix 119s Found explicit loop category alias: c for cell 119s Target id: _atom_site.tensor_beta 119s Found explicit loop category alias: a for atom_site 119s Target id: _atom_type_scat.cromer_mann_coeffs 119s Found explicit loop category alias: t for atom_type_scat 119s Target id: _atom_site_aniso.matrix_u 119s Found explicit loop category alias: a for atom_site_aniso 119s Target id: _atom_type_scat.dispersion_real 119s Found explicit loop category alias: q for atom_type_scat 119s Target id: _refln.f_squared_meas_su 119s Target id: _refln.b_meas 119s Target id: _diffrn_reflns_transf_matrix.tij 119s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 119s Target id: _display_colour.rgb 119s Found explicit loop category alias: c for display_colour 119s Target id: _atom_site.type_symbol 119s Target id: _refln.form_factor_table 119s Found explicit loop category alias: r for refln 119s Target id: _refine_ls.r_factor_all 119s Target id: _refine_diff.density_rms 119s Target id: _atom_type.key 119s Target id: _model_site.adp_matrix_beta 119s Found explicit loop category alias: m for model_site 119s Set sub_subject to atom_site 119s Set sub_subject to space_group_symop 119s Target id: _atom_sites_cartn_transform.mat_21 119s Target id: _model_site.radius_bond 119s Found explicit loop category alias: m for model_site 119s Found category used as item tag: subscribing 119s Set sub_subject to atom_type 119s Target id: _cell.reciprocal_vector_b 119s Found explicit loop category alias: c for cell 119s Target id: _cell.convert_uiso_to_uij 119s Found explicit loop category alias: c for cell 119s Target id: _geom_angle.value 119s Found explicit loop category alias: a for geom_angle 119s Found category used as item tag: subscribing 119s Set sub_subject to atom_site 119s Target id: _refln.f_meas_su 119s Target id: _cell.reciprocal_length_a 119s Target id: _cell.metric_tensor 119s Found explicit loop category alias: c for cell 119s Target id: _model_site.type_symbol 119s Target id: _space_group.crystal_system 119s Target id: _model_site.adp_eigen_system 119s Target id: _diffrn_orient_refln.hkl 119s Found explicit loop category alias: a for diffrn_orient_refln 119s Target id: _atom_site.cartn_xyz 119s Found explicit loop category alias: a for atom_site 119s Target id: _atom_site_aniso.type_symbol 119s Target id: _model_site.cartn_xyz 119s Found explicit loop category alias: m for model_site 119s Target id: _cell.vector_a 119s Target id: _geom_hbond.angle_dha 119s Found explicit loop category alias: a for geom_hbond 119s Found category used as item tag: subscribing 119s Set sub_subject to atom_site 119s Target id: _refln.phase_calc 119s Target id: _atom_type.number_in_cell 119s Found explicit loop category alias: t for atom_type 119s Target id: _refln.f_complex 119s Found explicit loop category alias: r for refln 119s Found category used as item tag: subscribing 119s Set sub_subject to atom_type_scat 119s Target id: _space_group.multiplicity 119s Target id: model_site 119s Found category used as item tag: subscribing 119s Set sub_subject to atom_type 119s Found category used as item tag: subscribing 119s Set sub_subject to atom_type 119s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 119s atomlist = list() 119s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 119s print('names in cat = %s' % repr(__pyallitems)) 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('names in cat -> %s' % repr(__pycitems)) 119s if len(__pycitems)==0: 119s __pydummy = ciffile['_atom_site.label'] 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('After category creation, names in cat ->' + repr(__pycitems)) 119s 119s __loop_range1 = range(len(ciffile[__pycitems[0]])) 119s for __pi1 in __loop_range1: 119s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 119s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 119s 119s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 119s 119s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 119s 119s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 119s 119s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 119s 119s 119s molelist = list() 119s dmin = ciffile['_geom.bond_distance_min'] 119s m = 0 119s n = 0 119s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 119s if m1!=0: 119s continue 119s 119s m = drel_runtime.aug_add(m,1) 119s 119s n = drel_runtime.aug_add(n,1) 119s 119s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 119s 119s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 119s 119s while True: 119s connect = "no" 119s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 119s if m2!=m: 119s continue 119s 119s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 119s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 119s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 119s print('names in cat = %s' % repr(__pyallitems)) 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('names in cat -> %s' % repr(__pycitems)) 119s if len(__pycitems)==0: 119s __pydummy = ciffile['_space_group_symop.id'] 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('After category creation, names in cat ->' + repr(__pycitems)) 119s 119s __loop_range2 = range(len(ciffile[__pycitems[0]])) 119s for ns in __loop_range2: 119s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 119s bxyz,tran = Closest( axyz,a2,ciffile) 119s 119s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 119s 119s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 119s 119s if d>dmin and d %s' % repr(__pycitems)) 119s if len(__pycitems)==0: 119s __pydummy = ciffile['_model_site.label'] 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('After category creation, names in cat ->' + repr(__pycitems)) 119s 119s __loop_range1 = range(len(ciffile[__pycitems[0]])) 119s for i in __loop_range1: 119s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 119s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 119s print('names in cat = %s' % repr(__pyallitems)) 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('names in cat -> %s' % repr(__pycitems)) 119s if len(__pycitems)==0: 119s __pydummy = ciffile['_model_site.label'] 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('After category creation, names in cat ->' + repr(__pycitems)) 119s 119s __loop_range2 = range(len(ciffile[__pycitems[0]])) 119s for j in __loop_range2: 119s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 119s continue 119s 119s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 119s 119s d1 = numpy.linalg.norm( v1) 119s 119s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 119s continue 119s 119s 119s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 119s 119s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 119s print('names in cat = %s' % repr(__pyallitems)) 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('names in cat -> %s' % repr(__pycitems)) 119s if len(__pycitems)==0: 119s __pydummy = ciffile['_model_site.label'] 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('After category creation, names in cat ->' + repr(__pycitems)) 119s 119s __loop_range3 = range(len(ciffile[__pycitems[0]])) 119s __loop_range3 = [a for a in __loop_range3 if a > j] 119s for k in __loop_range3: 119s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 119s continue 119s 119s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 119s 119s d2 = numpy.linalg.norm( v2) 119s 119s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 119s continue 119s 119s 119s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 119s 119s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 119s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 119s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 119s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 119s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 119s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 119s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 119s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 119s 119s 119s 119s 119s 119s 119s 119s 119s Target id: _space_group_symop.r 119s Target id: _atom_site.fract_xyz 119s Found explicit loop category alias: a for atom_site 119s Target id: _refln.hkl 119s Found explicit loop category alias: r for refln 119s Target id: _cell.reciprocal_length_b 119s Target id: _model_site.fract_xyz 119s Found explicit loop category alias: m for model_site 119s Found category used as item tag: subscribing 119s Set sub_subject to atom_site 119s Target id: _cell.reciprocal_length_c 119s Target id: _cell.reciprocal_orthogonal_matrix 119s Target id: _cell.reciprocal_metric_tensor 119s Found explicit loop category alias: c for cell 119s Target id: _cell.vector_c 119s Target id: _refln.sin_theta_over_lambda 119s Found explicit loop category alias: r for refln 119s Target id: _cell.reciprocal_vector_c 119s Found explicit loop category alias: c for cell 119s Target id: _atom_sites_cartn_transform.mat_23 119s Target id: _space_group_symop.seitz_matrix 119s Target id: _atom_sites_cartn_transform.matrix 119s Target id: _cell.vector_b 119s Target id: _exptl_crystal.colour 119s Target id: _geom_hbond.distance_da 119s Found explicit loop category alias: g for geom_hbond 119s Found category used as item tag: subscribing 119s Set sub_subject to atom_site 119s Found category used as item tag: subscribing 119s Set sub_subject to atom_site 119s Target id: _atom_type.radius_contact 119s Target id: _refine_diff.density_max 119s Target id: geom_bond 119s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 119s dmin = ciffile['_geom.bond_distance_min'] 119s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 119s print('names in cat = %s' % repr(__pyallitems)) 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('names in cat -> %s' % repr(__pycitems)) 119s if len(__pycitems)==0: 119s __pydummy = ciffile['_model_site.label'] 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('After category creation, names in cat ->' + repr(__pycitems)) 119s 119s __loop_range1 = range(len(ciffile[__pycitems[0]])) 119s for i in __loop_range1: 119s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 119s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 119s print('names in cat = %s' % repr(__pyallitems)) 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('names in cat -> %s' % repr(__pycitems)) 119s if len(__pycitems)==0: 119s __pydummy = ciffile['_model_site.label'] 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('After category creation, names in cat ->' + repr(__pycitems)) 119s 119s __loop_range2 = range(len(ciffile[__pycitems[0]])) 119s for j in __loop_range2: 119s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 119s continue 119s 119s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 119s 119s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 119s continue 119s 119s 119s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 119s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 119s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 119s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 119s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 119s 119s 119s 119s 119s 119s 119s Target id: _diffrn_refln.hkl 119s Found explicit loop category alias: a for diffrn_refln 119s Target id: _cell.atomic_mass 119s Target id: _atom_type_scat.dispersion_imag 119s Found explicit loop category alias: q for atom_type_scat 119s Target id: _atom_sites_cartn_transform.mat_22 119s Target id: _geom_hbond.distance_ha 119s Found explicit loop category alias: g for geom_hbond 119s Found category used as item tag: subscribing 119s Set sub_subject to atom_site 119s Found category used as item tag: subscribing 119s Set sub_subject to atom_site 119s Target id: _reflns_shell.d_res_limits 119s Found explicit loop category alias: s for reflns_shell 119s Target id: _cell.convert_uij_to_betaij 119s Found explicit loop category alias: c for cell 119s Target id: _cell.reciprocal_angle_gamma 119s Found explicit loop category alias: c for cell 119s Target id: _refln.f_squared_calc 119s Target id: _refln.f_squared_meas 119s Target id: _refln.a_calc 119s Target id: _space_group_symop.t 119s Target id: _cell.volume 119s Found explicit loop category alias: c for cell 119s Target id: _atom_sites_fract_transform.matrix 119s Found explicit loop category alias: a for atom_sites_fract_transform 119s Target id: _refine_diff.density_min 119s Target id: _model_site.radius_contact 119s Found explicit loop category alias: m for model_site 119s Found category used as item tag: subscribing 119s Set sub_subject to atom_type 119s Target id: _atom_sites_cartn_transform.mat_32 119s Target id: _reflns.limit_min 119s Found explicit loop category alias: t for reflns 119s Target id: atom_type 119s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 119s typelist = list() 119s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 119s print('names in cat = %s' % repr(__pyallitems)) 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('names in cat -> %s' % repr(__pycitems)) 119s if len(__pycitems)==0: 119s __pydummy = ciffile['_atom_site.label'] 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('After category creation, names in cat ->' + repr(__pycitems)) 119s 119s __loop_range1 = range(len(ciffile[__pycitems[0]])) 119s for __pi1 in __loop_range1: 119s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 119s if type not in typelist: 119s typelist = drel_runtime.aug_append(typelist,type) 119s 119s 119s 119s for type in copy(typelist): 119s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 119s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 119s 119s 119s 119s Target id: _geom_contact.distance 119s Found explicit loop category alias: c for geom_contact 119s Found category used as item tag: subscribing 119s Set sub_subject to atom_site 119s Target id: _exptl_crystal.f_000 119s Target id: _atom_type_scat.dispersion 119s Found explicit loop category alias: s for atom_type_scat 119s Target id: geom_torsion 119s Syntax error at position 1410, line 35043 token =, value = 119s Surrounding text: .atom_site_label_1 = m1.label 119s .atom_site_label_2 *= m2.label 119s .atom_site_label_3 = m3.label 119s 119s Syntax error in method for geom_torsion; leaving as is 119s ("", 'SyntaxError()') 119s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 119s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 119s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 119s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 119s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 119s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 119s tok = call_errorfunc(self.errorfunc, errtoken, self) 119s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 119s r = errorfunc(token) 119s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 119s raise SyntaxError 119s None 119s Target id: _diffrn_reflns.limit_max 119s Found explicit loop category alias: t for diffrn_reflns 119s Target id: _atom_sites_cartn_transform.mat_13 119s Target id: _geom_bond.distance 119s Found explicit loop category alias: b for geom_bond 119s Found category used as item tag: subscribing 119s Set sub_subject to atom_site 119s Target id: _atom_site_aniso.matrix_b 119s Found explicit loop category alias: a for atom_site_aniso 119s Target id: _space_group_symop.id 119s Target id: _refln.f_meas 119s Target id: _cell_measurement_refln.hkl 119s Found explicit loop category alias: c for cell_measurement_refln 119s Target id: _geom_hbond.distance_dh 119s Found explicit loop category alias: g for geom_hbond 119s Found category used as item tag: subscribing 119s Set sub_subject to atom_site 119s Found category used as item tag: subscribing 119s Set sub_subject to atom_site 119s Target id: _exptl_crystal_face.hkl 119s Found explicit loop category alias: f for exptl_crystal_face 119s Target id: _atom_sites_fract_transform.vector 119s Found explicit loop category alias: t for atom_sites_fract_transform 119s Target id: _diffrn_orient_matrix.ubij 119s Found explicit loop category alias: o for diffrn_orient_matrix 119s Target id: _refln.intensity_calc 119s Target id: geom_contact 119s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 119s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 119s print('names in cat = %s' % repr(__pyallitems)) 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('names in cat -> %s' % repr(__pycitems)) 119s if len(__pycitems)==0: 119s __pydummy = ciffile['_model_site.label'] 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('After category creation, names in cat ->' + repr(__pycitems)) 119s 119s __loop_range1 = range(len(ciffile[__pycitems[0]])) 119s for __pi1 in __loop_range1: 119s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 119s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 119s 119s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 119s print('names in cat = %s' % repr(__pyallitems)) 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('names in cat -> %s' % repr(__pycitems)) 119s if len(__pycitems)==0: 119s __pydummy = ciffile['_model_site.label'] 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('After category creation, names in cat ->' + repr(__pycitems)) 119s 119s __loop_range2 = range(len(ciffile[__pycitems[0]])) 119s for __pi2 in __loop_range2: 119s if ciffile["_model_site.symop"][__pi2]!='1_555': 119s continue 119s 119s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 119s 119s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 119s 119s label = ciffile["_model_site.label"][__pi2] 119s 119s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 119s print('names in cat = %s' % repr(__pyallitems)) 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('names in cat -> %s' % repr(__pycitems)) 119s if len(__pycitems)==0: 119s __pydummy = ciffile['_space_group_symop.id'] 119s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 119s print('After category creation, names in cat ->' + repr(__pycitems)) 119s 119s __loop_range3 = range(len(ciffile[__pycitems[0]])) 119s for ns in __loop_range3: 119s 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]) 119s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 119s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 119s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 119s tran = list( StarList([i,j,k])) 119s bxyz = drel_runtime.drel_add(axyz,tran) 119s 119s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 119s 119s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 119s 119s if dradc: 119s continue 119s 119s 119s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 119s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 119s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 119s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 119s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 119s 119s 119s 119s 119s 119s 119s 119s 119s 119s 119s 119s 119s Target id: _atom_sites_cartn_transform.mat_33 119s 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 }"] 119s 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 }'] 119s 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 }"] 119s 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 }"] 119s 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 }'] 119s 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 }'] 119s 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 }"] 119s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 119s def SymLat (s,ciffile): 119s if s[0]==' ': 119s v = StarList([5,5,5]) 119s 119s else: 119s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 119s 119s SymLat = numpy.subtract(v,5) 119s 119s 119s return SymLat 119s 119s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 119s def SeitzFromJones (j,ciffile): 119s joneschrs = "123456xyz/,+- " 119s 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') 119s 119s axis = 0 119s 119s sign = 1 119s 119s inum = 0 119s 119s for i in range(0,numpy.subtract(len( j),1)+1,1): 119s c = j[i] 119s if c not in joneschrs: 119s print( 'illegal char in symmetry xyz') 119s 119s 119s if c==' ': 119s continue 119s 119s 119s if c==',': 119s axis = drel_runtime.aug_add(axis,1) 119s inum = 0 119s 119s sign = 1 119s 119s 119s elif c=='+': 119s sign = drel_runtime.drel_dot(+1,1) 119s 119s elif c=='-': 119s sign = drel_runtime.drel_dot(-1,1) 119s 119s elif c=='x': 119s s[axis,0] = sign 119s 119s elif c=='y': 119s s[axis,1] = sign 119s 119s elif c=='z': 119s s[axis,2] = sign 119s 119s else: 119s if inum==0: 119s m = int( c) 119s 119s if inum==1 and c!='/': 119s print( 'illegal num in symmetry xyz') 119s 119s 119s if inum==2: 119s n = int( c) 119s if n==5: 119s print( 'illegal translation in symmetry xyz') 119s 119s 119s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 119s 119s sign = 1 119s 119s 119s 119s inum = drel_runtime.aug_add(inum,1) 119s 119s 119s 119s 119s 119s SeitzFromJones = s 119s 119s 119s return SeitzFromJones 119s 119s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 119s def Symop (n,t,ciffile): 119s d = drel_runtime.drel_add(t,5) 119s 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])) 119s 119s 119s return Symop 119s 119s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 119s def SymKey (s,ciffile): 119s if s=='.': 119s n = 1 119s 119s else: 119s n = int( s[0]) 119s 119s SymKey = n 119s 119s 119s return SymKey 119s 119s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 119s def Closest (v,w,ciffile): 119s d = numpy.subtract(v,w) 119s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 119s 119s Closest = list( [drel_runtime.drel_add(v,t),t]) 119s 119s 119s return Closest 119s 119s Set sub_subject to space_group_symop 119s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 119s def SymEquiv (c,x,ciffile): 119s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 119s 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)) 119s 119s 119s return SymEquiv 119s 119s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 119s def AtomType (s,ciffile): 119s m = len( s) 119s n = 1 119s 119s if m>1 and s[1] not in '0123456789': 119s n = 2 119s 119s 119s if m>2 and s[2] in '+-': 119s n = 3 119s 119s 119s if m>3 and s[3] in '+-': 119s n = 4 119s 119s 119s AtomType = s[0:n] 119s 119s 119s return AtomType 119s 119s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 119s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 119s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 119s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 119s Keyed packet: ['O', '0', '15.999', '12'] 119s All recursive calls will set allow_defaults to False 119s Recursion watch: call stack: ['_atom_type_scat.symbol'] 119s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 119s **Tried pullbacks, obtained for atom_type_scat {} 119s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is False 119s All recursive calls will set allow_defaults to True 119s Recursion watch: call stack: ['_atom_type_scat.symbol'] 119s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 119s **Tried pullbacks, obtained for atom_type_scat {} 119s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 121s In StarBlock.__getitem__, StarDerivationFailure('_atom_type_scat.symbol'). 121s All recursive calls will set allow_defaults to False 121s Recursion watch: call stack: ['_atom_type_scat.symbol'] 121s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 121s **Tried pullbacks, obtained for atom_type_scat {} 121s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 121s CIF_CORE3.0.06 is a DDLm dictionary 121s Import mode All applied to following frames 121s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 121s TEMPL_ATTR1.4.08 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.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 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.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 121s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 121s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 121s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 121s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 121s Doing full dictionary initialisation 121s Target id: _refln.d_spacing 121s Target id: _cell.reciprocal_angle_beta 121s Found explicit loop category alias: c for cell 121s Target id: _atom_site.site_symmetry_multiplicity 121s Found explicit loop category alias: a for atom_site 121s Target id: _diffrn_reflns.limit_min 121s Found explicit loop category alias: t for diffrn_reflns 121s Target id: _refine_ls.f_calc_precision 121s Target id: _atom_type_scat.hi_ang_fox_coeffs 121s Found explicit loop category alias: t for atom_type_scat 121s Target id: _exptl_crystal.density_diffrn 121s Target id: _cell.reciprocal_angle_alpha 121s Found explicit loop category alias: c for cell 121s Target id: _atom_sites_cartn_transform.mat_12 121s Target id: _space_group_symop.rt 121s Target id: _atom_sites_cartn_transform.mat_31 121s Target id: _diffrn_standard_refln.hkl 121s Found explicit loop category alias: d for diffrn_standard_refln 121s Target id: _refln.b_calc 121s Target id: _reflns.limit_max 121s Found explicit loop category alias: t for reflns 121s Target id: _atom_sites_cartn_transform.vector 121s Target id: _atom_sites_cartn_transform.mat_11 121s Target id: _cell.orthogonal_matrix 121s Found explicit loop category alias: c for cell 121s Target id: _atom_site.tensor_beta 121s Found explicit loop category alias: a for atom_site 121s Target id: _atom_type_scat.cromer_mann_coeffs 121s Found explicit loop category alias: t for atom_type_scat 121s Target id: _atom_site_aniso.matrix_u 121s Found explicit loop category alias: a for atom_site_aniso 121s Target id: _atom_type_scat.dispersion_real 121s Found explicit loop category alias: q for atom_type_scat 121s Target id: _refln.f_squared_meas_su 121s Target id: _refln.b_meas 121s Target id: _diffrn_reflns_transf_matrix.tij 121s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 121s Target id: _display_colour.rgb 121s Found explicit loop category alias: c for display_colour 121s Target id: _atom_site.type_symbol 121s Target id: _refln.form_factor_table 121s Found explicit loop category alias: r for refln 121s Target id: _refine_ls.r_factor_all 121s Target id: _refine_diff.density_rms 121s Target id: _atom_type.key 121s Target id: _model_site.adp_matrix_beta 121s Found explicit loop category alias: m for model_site 121s Set sub_subject to atom_site 121s Set sub_subject to space_group_symop 121s Target id: _atom_sites_cartn_transform.mat_21 121s Target id: _model_site.radius_bond 121s Found explicit loop category alias: m for model_site 121s Found category used as item tag: subscribing 121s Set sub_subject to atom_type 121s Target id: _cell.reciprocal_vector_b 121s Found explicit loop category alias: c for cell 121s Target id: _cell.convert_uiso_to_uij 121s Found explicit loop category alias: c for cell 121s Target id: _geom_angle.value 121s Found explicit loop category alias: a for geom_angle 121s Found category used as item tag: subscribing 121s Set sub_subject to atom_site 121s Target id: _refln.f_meas_su 121s Target id: _cell.reciprocal_length_a 121s Target id: _cell.metric_tensor 121s Found explicit loop category alias: c for cell 121s Target id: _model_site.type_symbol 121s Target id: _space_group.crystal_system 121s Target id: _model_site.adp_eigen_system 121s Target id: _diffrn_orient_refln.hkl 121s Found explicit loop category alias: a for diffrn_orient_refln 121s Target id: _atom_site.cartn_xyz 121s Found explicit loop category alias: a for atom_site 121s Target id: _atom_site_aniso.type_symbol 121s Target id: _model_site.cartn_xyz 121s Found explicit loop category alias: m for model_site 121s Target id: _cell.vector_a 121s Target id: _geom_hbond.angle_dha 121s Found explicit loop category alias: a for geom_hbond 121s Found category used as item tag: subscribing 121s Set sub_subject to atom_site 121s Target id: _refln.phase_calc 121s Target id: _atom_type.number_in_cell 121s Found explicit loop category alias: t for atom_type 121s Target id: _refln.f_complex 121s Found explicit loop category alias: r for refln 121s Found category used as item tag: subscribing 121s Set sub_subject to atom_type_scat 121s Target id: _space_group.multiplicity 121s Target id: model_site 121s Found category used as item tag: subscribing 121s Set sub_subject to atom_type 121s Found category used as item tag: subscribing 121s Set sub_subject to atom_type 121s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 121s atomlist = list() 121s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 121s print('names in cat = %s' % repr(__pyallitems)) 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('names in cat -> %s' % repr(__pycitems)) 121s if len(__pycitems)==0: 121s __pydummy = ciffile['_atom_site.label'] 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('After category creation, names in cat ->' + repr(__pycitems)) 121s 121s __loop_range1 = range(len(ciffile[__pycitems[0]])) 121s for __pi1 in __loop_range1: 121s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 121s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 121s 121s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 121s 121s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 121s 121s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 121s 121s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 121s 121s 121s molelist = list() 121s dmin = ciffile['_geom.bond_distance_min'] 121s m = 0 121s n = 0 121s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 121s if m1!=0: 121s continue 121s 121s m = drel_runtime.aug_add(m,1) 121s 121s n = drel_runtime.aug_add(n,1) 121s 121s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 121s 121s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 121s 121s while True: 121s connect = "no" 121s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 121s if m2!=m: 121s continue 121s 121s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 121s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 121s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s print('names in cat = %s' % repr(__pyallitems)) 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('names in cat -> %s' % repr(__pycitems)) 121s if len(__pycitems)==0: 121s __pydummy = ciffile['_space_group_symop.id'] 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('After category creation, names in cat ->' + repr(__pycitems)) 121s 121s __loop_range2 = range(len(ciffile[__pycitems[0]])) 121s for ns in __loop_range2: 121s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 121s bxyz,tran = Closest( axyz,a2,ciffile) 121s 121s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 121s 121s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 121s 121s if d>dmin and d %s' % repr(__pycitems)) 121s if len(__pycitems)==0: 121s __pydummy = ciffile['_model_site.label'] 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('After category creation, names in cat ->' + repr(__pycitems)) 121s 121s __loop_range1 = range(len(ciffile[__pycitems[0]])) 121s for i in __loop_range1: 121s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 121s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 121s print('names in cat = %s' % repr(__pyallitems)) 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('names in cat -> %s' % repr(__pycitems)) 121s if len(__pycitems)==0: 121s __pydummy = ciffile['_model_site.label'] 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('After category creation, names in cat ->' + repr(__pycitems)) 121s 121s __loop_range2 = range(len(ciffile[__pycitems[0]])) 121s for j in __loop_range2: 121s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 121s continue 121s 121s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 121s 121s d1 = numpy.linalg.norm( v1) 121s 121s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 121s continue 121s 121s 121s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 121s 121s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 121s print('names in cat = %s' % repr(__pyallitems)) 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('names in cat -> %s' % repr(__pycitems)) 121s if len(__pycitems)==0: 121s __pydummy = ciffile['_model_site.label'] 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('After category creation, names in cat ->' + repr(__pycitems)) 121s 121s __loop_range3 = range(len(ciffile[__pycitems[0]])) 121s __loop_range3 = [a for a in __loop_range3 if a > j] 121s for k in __loop_range3: 121s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 121s continue 121s 121s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 121s 121s d2 = numpy.linalg.norm( v2) 121s 121s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 121s continue 121s 121s 121s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 121s 121s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 121s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 121s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 121s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 121s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 121s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 121s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 121s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 121s 121s 121s 121s 121s 121s 121s 121s 121s Target id: _space_group_symop.r 121s Target id: _atom_site.fract_xyz 121s Found explicit loop category alias: a for atom_site 121s Target id: _refln.hkl 121s Found explicit loop category alias: r for refln 121s Target id: _cell.reciprocal_length_b 121s Target id: _model_site.fract_xyz 121s Found explicit loop category alias: m for model_site 121s Found category used as item tag: subscribing 121s Set sub_subject to atom_site 121s Target id: _cell.reciprocal_length_c 121s Target id: _cell.reciprocal_orthogonal_matrix 121s Target id: _cell.reciprocal_metric_tensor 121s Found explicit loop category alias: c for cell 121s Target id: _cell.vector_c 121s Target id: _refln.sin_theta_over_lambda 121s Found explicit loop category alias: r for refln 121s Target id: _cell.reciprocal_vector_c 121s Found explicit loop category alias: c for cell 121s Target id: _atom_sites_cartn_transform.mat_23 121s Target id: _space_group_symop.seitz_matrix 121s Target id: _atom_sites_cartn_transform.matrix 121s Target id: _cell.vector_b 121s Target id: _exptl_crystal.colour 121s Target id: _geom_hbond.distance_da 121s Found explicit loop category alias: g for geom_hbond 121s Found category used as item tag: subscribing 121s Set sub_subject to atom_site 121s Found category used as item tag: subscribing 121s Set sub_subject to atom_site 121s Target id: _atom_type.radius_contact 121s Target id: _refine_diff.density_max 121s Target id: geom_bond 121s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 121s dmin = ciffile['_geom.bond_distance_min'] 121s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 121s print('names in cat = %s' % repr(__pyallitems)) 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('names in cat -> %s' % repr(__pycitems)) 121s if len(__pycitems)==0: 121s __pydummy = ciffile['_model_site.label'] 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('After category creation, names in cat ->' + repr(__pycitems)) 121s 121s __loop_range1 = range(len(ciffile[__pycitems[0]])) 121s for i in __loop_range1: 121s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 121s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 121s print('names in cat = %s' % repr(__pyallitems)) 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('names in cat -> %s' % repr(__pycitems)) 121s if len(__pycitems)==0: 121s __pydummy = ciffile['_model_site.label'] 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('After category creation, names in cat ->' + repr(__pycitems)) 121s 121s __loop_range2 = range(len(ciffile[__pycitems[0]])) 121s for j in __loop_range2: 121s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 121s continue 121s 121s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 121s 121s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 121s continue 121s 121s 121s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 121s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 121s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 121s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 121s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 121s 121s 121s 121s 121s 121s 121s Target id: _diffrn_refln.hkl 121s Found explicit loop category alias: a for diffrn_refln 121s Target id: _cell.atomic_mass 121s Target id: _atom_type_scat.dispersion_imag 121s Found explicit loop category alias: q for atom_type_scat 121s Target id: _atom_sites_cartn_transform.mat_22 121s Target id: _geom_hbond.distance_ha 121s Found explicit loop category alias: g for geom_hbond 121s Found category used as item tag: subscribing 121s Set sub_subject to atom_site 121s Found category used as item tag: subscribing 121s Set sub_subject to atom_site 121s Target id: _reflns_shell.d_res_limits 121s Found explicit loop category alias: s for reflns_shell 121s Target id: _cell.convert_uij_to_betaij 121s Found explicit loop category alias: c for cell 121s Target id: _cell.reciprocal_angle_gamma 121s Found explicit loop category alias: c for cell 121s Target id: _refln.f_squared_calc 121s Target id: _refln.f_squared_meas 121s Target id: _refln.a_calc 121s Target id: _space_group_symop.t 121s Target id: _cell.volume 121s Found explicit loop category alias: c for cell 121s Target id: _atom_sites_fract_transform.matrix 121s Found explicit loop category alias: a for atom_sites_fract_transform 121s Target id: _refine_diff.density_min 121s Target id: _model_site.radius_contact 121s Found explicit loop category alias: m for model_site 121s Found category used as item tag: subscribing 121s Set sub_subject to atom_type 121s Target id: _atom_sites_cartn_transform.mat_32 121s Target id: _reflns.limit_min 121s Found explicit loop category alias: t for reflns 121s Target id: atom_type 121s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 121s typelist = list() 121s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 121s print('names in cat = %s' % repr(__pyallitems)) 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('names in cat -> %s' % repr(__pycitems)) 121s if len(__pycitems)==0: 121s __pydummy = ciffile['_atom_site.label'] 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('After category creation, names in cat ->' + repr(__pycitems)) 121s 121s __loop_range1 = range(len(ciffile[__pycitems[0]])) 121s for __pi1 in __loop_range1: 121s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 121s if type not in typelist: 121s typelist = drel_runtime.aug_append(typelist,type) 121s 121s 121s 121s for type in copy(typelist): 121s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 121s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 121s 121s 121s 121s Target id: _geom_contact.distance 121s Found explicit loop category alias: c for geom_contact 121s Found category used as item tag: subscribing 121s Set sub_subject to atom_site 121s Target id: _exptl_crystal.f_000 121s Target id: _atom_type_scat.dispersion 121s Found explicit loop category alias: s for atom_type_scat 121s Target id: geom_torsion 121s Syntax error at position 1410, line 41097 token =, value = 121s Surrounding text: .atom_site_label_1 = m1.label 121s .atom_site_label_2 *= m2.label 121s .atom_site_label_3 = m3.label 121s 121s Syntax error in method for geom_torsion; leaving as is 121s ("", 'SyntaxError()') 121s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 121s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 121s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 121s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 121s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 121s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 121s tok = call_errorfunc(self.errorfunc, errtoken, self) 121s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 121s r = errorfunc(token) 121s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 121s raise SyntaxError 121s None 121s Target id: _diffrn_reflns.limit_max 121s Found explicit loop category alias: t for diffrn_reflns 121s Target id: _atom_sites_cartn_transform.mat_13 121s Target id: _geom_bond.distance 121s Found explicit loop category alias: b for geom_bond 121s Found category used as item tag: subscribing 121s Set sub_subject to atom_site 121s Target id: _atom_site_aniso.matrix_b 121s Found explicit loop category alias: a for atom_site_aniso 121s Target id: _space_group_symop.id 121s Target id: _refln.f_meas 121s Target id: _cell_measurement_refln.hkl 121s Found explicit loop category alias: c for cell_measurement_refln 121s Target id: _geom_hbond.distance_dh 121s Found explicit loop category alias: g for geom_hbond 121s Found category used as item tag: subscribing 121s Set sub_subject to atom_site 121s Found category used as item tag: subscribing 121s Set sub_subject to atom_site 121s Target id: _exptl_crystal_face.hkl 121s Found explicit loop category alias: f for exptl_crystal_face 121s Target id: _atom_sites_fract_transform.vector 121s Found explicit loop category alias: t for atom_sites_fract_transform 121s Target id: _diffrn_orient_matrix.ubij 121s Found explicit loop category alias: o for diffrn_orient_matrix 121s Target id: _refln.intensity_calc 121s Target id: geom_contact 121s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 121s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 121s print('names in cat = %s' % repr(__pyallitems)) 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('names in cat -> %s' % repr(__pycitems)) 121s if len(__pycitems)==0: 121s __pydummy = ciffile['_model_site.label'] 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('After category creation, names in cat ->' + repr(__pycitems)) 121s 121s __loop_range1 = range(len(ciffile[__pycitems[0]])) 121s for __pi1 in __loop_range1: 121s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 121s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 121s 121s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 121s print('names in cat = %s' % repr(__pyallitems)) 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('names in cat -> %s' % repr(__pycitems)) 121s if len(__pycitems)==0: 121s __pydummy = ciffile['_model_site.label'] 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('After category creation, names in cat ->' + repr(__pycitems)) 121s 121s __loop_range2 = range(len(ciffile[__pycitems[0]])) 121s for __pi2 in __loop_range2: 121s if ciffile["_model_site.symop"][__pi2]!='1_555': 121s continue 121s 121s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 121s 121s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 121s 121s label = ciffile["_model_site.label"][__pi2] 121s 121s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s print('names in cat = %s' % repr(__pyallitems)) 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('names in cat -> %s' % repr(__pycitems)) 121s if len(__pycitems)==0: 121s __pydummy = ciffile['_space_group_symop.id'] 121s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 121s print('After category creation, names in cat ->' + repr(__pycitems)) 121s 121s __loop_range3 = range(len(ciffile[__pycitems[0]])) 121s for ns in __loop_range3: 121s 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]) 121s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 121s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 121s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 121s tran = list( StarList([i,j,k])) 121s bxyz = drel_runtime.drel_add(axyz,tran) 121s 121s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 121s 121s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 121s 121s if dradc: 121s continue 121s 121s 121s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 121s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 121s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 121s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 121s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 121s 121s 121s 121s 121s 121s 121s 121s 121s 121s 121s 121s 121s Target id: _atom_sites_cartn_transform.mat_33 121s 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 }"] 121s 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 }'] 121s 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 }"] 121s 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 }"] 121s 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 }'] 121s 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 }'] 121s 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 }"] 121s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 121s def SymLat (s,ciffile): 121s if s[0]==' ': 121s v = StarList([5,5,5]) 121s 121s else: 121s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 121s 121s SymLat = numpy.subtract(v,5) 121s 121s 121s return SymLat 121s 121s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 121s def SeitzFromJones (j,ciffile): 121s joneschrs = "123456xyz/,+- " 121s 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') 121s 121s axis = 0 121s 121s sign = 1 121s 121s inum = 0 121s 121s for i in range(0,numpy.subtract(len( j),1)+1,1): 121s c = j[i] 121s if c not in joneschrs: 121s print( 'illegal char in symmetry xyz') 121s 121s 121s if c==' ': 121s continue 121s 121s 121s if c==',': 121s axis = drel_runtime.aug_add(axis,1) 121s inum = 0 121s 121s sign = 1 121s 121s 121s elif c=='+': 121s sign = drel_runtime.drel_dot(+1,1) 121s 121s elif c=='-': 121s sign = drel_runtime.drel_dot(-1,1) 121s 121s elif c=='x': 121s s[axis,0] = sign 121s 121s elif c=='y': 121s s[axis,1] = sign 121s 121s elif c=='z': 121s s[axis,2] = sign 121s 121s else: 121s if inum==0: 121s m = int( c) 121s 121s if inum==1 and c!='/': 121s print( 'illegal num in symmetry xyz') 121s 121s 121s if inum==2: 121s n = int( c) 121s if n==5: 121s print( 'illegal translation in symmetry xyz') 121s 121s 121s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 121s 121s sign = 1 121s 121s 121s 121s inum = drel_runtime.aug_add(inum,1) 121s 121s 121s 121s 121s 121s SeitzFromJones = s 121s 121s 121s return SeitzFromJones 121s 121s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 121s def Symop (n,t,ciffile): 121s d = drel_runtime.drel_add(t,5) 121s 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])) 121s 121s 121s return Symop 121s 121s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 121s def SymKey (s,ciffile): 121s if s=='.': 121s n = 1 121s 121s else: 121s n = int( s[0]) 121s 121s SymKey = n 121s 121s 121s return SymKey 121s 121s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 121s def Closest (v,w,ciffile): 121s d = numpy.subtract(v,w) 121s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 121s 121s Closest = list( [drel_runtime.drel_add(v,t),t]) 121s 121s 121s return Closest 121s 121s Set sub_subject to space_group_symop 121s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 121s def SymEquiv (c,x,ciffile): 121s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 121s 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)) 121s 121s 121s return SymEquiv 121s 121s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 121s def AtomType (s,ciffile): 121s m = len( s) 121s n = 1 121s 121s if m>1 and s[1] not in '0123456789': 121s n = 2 121s 121s 121s if m>2 and s[2] in '+-': 121s n = 3 121s 121s 121s if m>3 and s[3] in '+-': 121s n = 4 121s 121s 121s AtomType = s[0:n] 121s 121s 121s return AtomType 121s 121s All recursive calls will set allow_defaults to False 121s Recursion watch: call stack: ['_refln.F_calc'] 121s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 121s Executing function for _refln.f_calc: 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 121s Aliases for _refln.f_complex: [] 121s Executing function for _refln.f_complex: 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 121s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 121s Executing function for _refln.hkl: 121s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 121s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 121s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 121s Function passed variables 0 0 3 121s Function passed variables 0 1 1 121s Function passed variables 1 1 1 121s Adding _refln.hkl, found pre-existing names: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas'] 121s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 121s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 121s 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']} 121s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 121s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 121s Executing function for _refln.form_factor_table: 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 121s 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'])] 121s Executing function for _refln.sin_theta_over_lambda: 121s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 121s Function passed variables array([0, 0, 3]) 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 121s Aliases for _cell.reciprocal_metric_tensor: [] 121s Executing function for _cell.reciprocal_metric_tensor: 121s 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'] 121s Aliases for _cell.reciprocal_vector_a: [] 121s Executing function for _cell.reciprocal_vector_a: 121s 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'] 121s Aliases for _cell.vector_b: [] 121s Executing function for _cell.vector_b: 121s 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'] 121s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 121s Executing function for _cell.orthogonal_matrix: 121s _cell.length_a: is_value False provide_value True value '11.520(12)' 121s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 121s Multiply 11.52 and 0.9998942911478927 121s 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'] 121s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 121s Executing function for _cell.reciprocal_angle_gamma: 121s _cell.angle_alpha: is_value False provide_value True value '90.00000' 121s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 121s Multiply 6.123233995736766e-17 and -0.014539825647274367 121s _cell.angle_gamma: is_value False provide_value True value '90.00000' 121s _cell.angle_alpha: is_value False provide_value True value '90.00000' 121s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 121s Multiply 1.0 and 0.9998942911478927 121s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 121s Multiply 11.518782234023725 and 1.0 121s _cell.length_a: is_value False provide_value True value '11.520(12)' 121s Multiply -1 and 11.52 121s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 121s Multiply -11.52 and 0.9998942911478927 121s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 121s Multiply -11.518782234023725 and -1.6081226496766364e-16 121s _cell.length_b: is_value False provide_value True value '11.210(11)' 121s _cell.angle_alpha: is_value False provide_value True value '90.00000' 121s Multiply 11.21 and 1.0 121s _cell.length_a: is_value False provide_value True value '11.520(12)' 121s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 121s Multiply 11.52 and -0.014539825647274367 121s _cell.length_b: is_value False provide_value True value '11.210(11)' 121s _cell.angle_alpha: is_value False provide_value True value '90.00000' 121s Multiply 11.21 and 6.123233995736766e-17 121s _cell.length_c: is_value False provide_value True value '4.920(5)' 121s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 121s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 121s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 121s 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'] 121s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 121s Executing function for _cell.vector_c: 121s _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]] 121s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 121s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 121s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 121s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 121s _cell.volume: is_value False provide_value True value '635.3' 121s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 121s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 121s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 121s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 121s 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'] 121s Aliases for _cell.reciprocal_vector_b: [] 121s Executing function for _cell.reciprocal_vector_b: 121s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 121s 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'] 121s Aliases for _cell.vector_a: [] 121s Executing function for _cell.vector_a: 121s _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]] 121s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 121s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 121s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 121s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 121s _cell.volume: is_value False provide_value True value '635.3' 121s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 121s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 121s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 121s 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'] 121s Aliases for _cell.reciprocal_vector_c: [] 121s Executing function for _cell.reciprocal_vector_c: 121s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 121s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 121s _cell.volume: is_value False provide_value True value '635.3' 121s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 121s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 121s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 121s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 121s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 121s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 121s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 121s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 121s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 121s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 121s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 121s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 121s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 121s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 121s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 121s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 121s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 121s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 121s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 121s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 121s Set _cell.reciprocal_metric_tensor to derived value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 121s Multiply array([0, 0, 3]) and [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 121s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 121s Function passed variables array([0, 1, 1]) 121s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 121s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 121s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 121s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 121s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 121s Function passed variables array([1, 1, 1]) 121s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 121s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 121s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 121s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 121s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 121s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.index_h', '_refln.index_k', '_refln.hkl', '_refln.index_l', '_refln.f_meas'] 121s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 121s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 121s 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']} 121s Set _refln.sin_theta_over_lambda to derived value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 121s Function passed variables 0.3049091767668818 121s names in cat = {'_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.length_neutron', '_atom_type.analytical_mass_percent', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_source', '_atom_type.key', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.electron_count', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_mo', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag_cu', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.oxidation_number', '_atom_type.element_symbol', '_atom_type.atomic_number', '_atom_type.radius_contact'} 121s names in cat -> ['_atom_type_scat.source', '_atom_type_scat.dispersion_imag', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_real', '_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.oxidation_number'] 121s _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'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 121s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 121s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 121s Derivation of _diffrn_radiation.probe failed, None returned 121s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 121s Derivation of _refln.form_factor_table failed, None returned 121s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 121s Derivation of _refln.f_complex failed, None returned 121s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 121s All recursive calls will set allow_defaults to True 121s Recursion watch: call stack: ['_refln.F_calc'] 121s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 121s Executing function for _refln.f_calc: 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 121s Aliases for _refln.f_complex: [] 121s Executing function for _refln.f_complex: 121s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 121s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 121s Executing function for _refln.form_factor_table: 121s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 121s Function passed variables 0.3049091767668818 121s names in cat = {'_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.length_neutron', '_atom_type.analytical_mass_percent', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_source', '_atom_type.key', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.electron_count', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_mo', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag_cu', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.oxidation_number', '_atom_type.element_symbol', '_atom_type.atomic_number', '_atom_type.radius_contact'} 121s names in cat -> ['_atom_type_scat.source', '_atom_type_scat.dispersion_imag', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_real', '_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.oxidation_number'] 121s _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'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 121s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 121s Set _diffrn_radiation.probe to derived value 'x-ray' 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 121s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 121s Executing function for _atom_type_scat.cromer_mann_coeffs: 121s 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'] 121s Aliases for _atom_type_scat.cromer_mann_c: [] 121s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 121s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'] 121s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s 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']} 121s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 121s 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'] 121s Aliases for _atom_type_scat.cromer_mann_a1: [] 121s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 121s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'] 121s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s 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']} 121s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 121s 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'] 121s Aliases for _atom_type_scat.cromer_mann_b1: [] 121s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 121s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'] 121s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s 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']} 121s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 121s 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'] 121s Aliases for _atom_type_scat.cromer_mann_a2: [] 121s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 121s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'] 121s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s 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']} 121s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 121s 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'] 121s Aliases for _atom_type_scat.cromer_mann_b2: [] 121s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 121s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 121s Turning [2.2868, 1.02, 0.322912] into string 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s 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']} 121s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 121s 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'] 121s Aliases for _atom_type_scat.cromer_mann_a3: [] 121s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 121s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 121s Turning [2.2868, 1.02, 0.322912] into string 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s 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']} 121s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 121s 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'] 121s Aliases for _atom_type_scat.cromer_mann_b3: [] 121s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 121s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a3'] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 121s Turning [2.2868, 1.02, 0.322912] into string 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s 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']} 121s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 121s 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'] 121s Aliases for _atom_type_scat.cromer_mann_a4: [] 121s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 121s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3'] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 121s Turning [2.2868, 1.02, 0.322912] into string 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s 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']} 121s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 121s 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'] 121s Aliases for _atom_type_scat.cromer_mann_b4: [] 121s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 121s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3'] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 121s Turning [2.2868, 1.02, 0.322912] into string 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s 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']} 121s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 121s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 121s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 121s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 121s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3'] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 121s Turning [2.2868, 1.02, 0.322912] into string 121s _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]] 121s 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']} 121s 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]] 121s Multiply -1 and 13.2771 121s Multiply -13.2771 and 0.3049091767668818 121s Multiply -4.048309630851566 and 0.3049091767668818 121s Multiply 3.0485 and 0.2910189898159272 121s Multiply -1 and 5.7011 121s Multiply -5.7011 and 0.3049091767668818 121s Multiply -1.7383177076656697 and 0.3049091767668818 121s Multiply 2.2868 and 0.5885878879015392 121s Multiply -1 and 0.3239 121s Multiply -0.3239 and 0.3049091767668818 121s Multiply -0.09876008235479301 and 0.3049091767668818 121s Multiply 1.5463 and 0.9703360197013864 121s Multiply -1 and 32.9089 121s Multiply -32.9089 and 0.3049091767668818 121s Multiply -10.034225607303636 and 0.3049091767668818 121s Multiply 0.867 and 0.04690985632547547 121s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 121s _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]] 121s Multiply -1 and 20.8439 121s Multiply -20.8439 and 0.3049091767668818 121s Multiply -6.355496389611208 and 0.3049091767668818 121s Multiply 2.31 and 0.14401336487207397 121s Multiply -1 and 10.2075 121s Multiply -10.2075 and 0.3049091767668818 121s Multiply -3.1123604218479457 and 0.3049091767668818 121s Multiply 1.02 and 0.3871328922666994 121s Multiply -1 and 0.5687 121s Multiply -0.5687 and 0.3049091767668818 121s Multiply -0.17340184882732568 and 0.3049091767668818 121s Multiply 1.5886 and 0.9485015883890924 121s Multiply -1 and 51.6512 121s Multiply -51.6512 and 0.3049091767668818 121s Multiply -15.748924871021565 and 0.3049091767668818 121s Multiply 0.865 and 0.008213372031351644 121s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 121s _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]] 121s Multiply -1 and 10.5109 121s Multiply -10.5109 and 0.3049091767668818 121s Multiply -3.204869866079018 and 0.3049091767668818 121s Multiply 0.493002 and 0.3763656132000126 121s Multiply -1 and 26.1257 121s Multiply -26.1257 and 0.3049091767668818 121s Multiply -7.965965679458523 and 0.3049091767668818 121s Multiply 0.322912 and 0.08813407561264751 121s Multiply -1 and 3.14236 121s Multiply -3.14236 and 0.3049091767668818 121s Multiply -0.9581344007051786 and 0.3049091767668818 121s Multiply 0.140191 and 0.746661030437359 121s Multiply -1 and 57.7997 121s Multiply -57.7997 and 0.3049091767668818 121s Multiply -17.62365894437274 and 0.3049091767668818 121s Multiply 0.04081 and 0.004637335421289799 121s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s Function passed variables 0.11099266814183356 121s names in cat = {'_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.length_neutron', '_atom_type.analytical_mass_percent', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_source', '_atom_type.key', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.electron_count', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_mo', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag_cu', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.oxidation_number', '_atom_type.element_symbol', '_atom_type.atomic_number', '_atom_type.radius_contact'} 121s names in cat -> ['_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_real', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.oxidation_number'] 121s _atom_type_scat.Cromer_Mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 121s _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]] 121s Multiply -1 and 13.2771 121s Multiply -13.2771 and 0.11099266814183356 121s Multiply -1.4736607541859386 and 0.11099266814183356 121s Multiply 3.0485 and 0.8491108472655889 121s Multiply -1 and 5.7011 121s Multiply -5.7011 and 0.11099266814183356 121s Multiply -0.6327803003434074 and 0.11099266814183356 121s Multiply 2.2868 and 0.9321756896230838 121s Multiply -1 and 0.3239 121s Multiply -0.3239 and 0.11099266814183356 121s Multiply -0.035950525211139894 and 0.11099266814183356 121s Multiply 1.5463 and 0.9960177057338953 121s Multiply -1 and 32.9089 121s Multiply -32.9089 and 0.11099266814183356 121s Multiply -3.652646616612787 and 0.11099266814183356 121s Multiply 0.867 and 0.6666987436723895 121s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 121s _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]] 121s Multiply -1 and 20.8439 121s Multiply -20.8439 and 0.11099266814183356 121s Multiply -2.3135200754815646 and 0.11099266814183356 121s Multiply 2.31 and 0.7735354603668174 121s Multiply -1 and 10.2075 121s Multiply -10.2075 and 0.11099266814183356 121s Multiply -1.132957660057766 and 0.11099266814183356 121s Multiply 1.02 and 0.8818352837078964 121s Multiply -1 and 0.5687 121s Multiply -0.5687 and 0.11099266814183356 121s Multiply -0.06312153037226075 and 0.11099266814183356 121s Multiply 1.5886 and 0.9930184579202513 121s Multiply -1 and 51.6512 121s Multiply -51.6512 and 0.11099266814183356 121s Multiply -5.732904500727474 and 0.11099266814183356 121s Multiply 0.865 and 0.5292415332474728 121s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 121s _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]] 121s Multiply -1 and 10.5109 121s Multiply -10.5109 and 0.11099266814183356 121s Multiply -1.1666328355719984 and 0.11099266814183356 121s Multiply 0.493002 and 0.8785454022227172 121s Multiply -1 and 26.1257 121s Multiply -26.1257 and 0.11099266814183356 121s Multiply -2.899761150073101 and 0.11099266814183356 121s Multiply 0.322912 and 0.7248052890535748 121s Multiply -1 and 3.14236 121s Multiply -3.14236 and 0.11099266814183356 121s Multiply -0.3487789206621721 and 0.11099266814183356 121s Multiply 0.140191 and 0.9620278265607721 121s Multiply -1 and 57.7997 121s Multiply -57.7997 and 0.11099266814183356 121s Multiply -6.415342920797538 and 0.11099266814183356 121s Multiply 0.04081 and 0.49063440175116685 121s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s Function passed variables 0.11971570659257973 121s names in cat = {'_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.length_neutron', '_atom_type.analytical_mass_percent', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_source', '_atom_type.key', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.electron_count', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_mo', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag_cu', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.oxidation_number', '_atom_type.element_symbol', '_atom_type.atomic_number', '_atom_type.radius_contact'} 121s names in cat -> ['_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_real', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.oxidation_number'] 121s _atom_type_scat.Cromer_Mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 121s _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]] 121s Multiply -1 and 13.2771 121s Multiply -13.2771 and 0.11971570659257973 121s Multiply -1.5894774080003404 and 0.11971570659257973 121s Multiply 3.0485 and 0.8267231443789187 121s Multiply -1 and 5.7011 121s Multiply -5.7011 and 0.11971570659257973 121s Multiply -0.6825112148549564 and 0.11971570659257973 121s Multiply 2.2868 and 0.9215416430914565 121s Multiply -1 and 0.3239 121s Multiply -0.3239 and 0.11971570659257973 121s Multiply -0.038775917365336574 and 0.11971570659257973 121s Multiply 1.5463 and 0.9953686714839597 121s Multiply -1 and 32.9089 121s Multiply -32.9089 and 0.11971570659257973 121s Multiply -3.9397122166845473 and 0.11971570659257973 121s Multiply 0.867 and 0.6239747152965283 121s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 121s _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]] 121s Multiply -1 and 20.8439 121s Multiply -20.8439 and 0.11971570659257973 121s Multiply -2.495342216645073 and 0.11971570659257973 121s Multiply 2.31 and 0.7417584286682923 121s Multiply -1 and 10.2075 121s Multiply -10.2075 and 0.11971570659257973 121s Multiply -1.2219980750437576 and 0.11971570659257973 121s Multiply 1.02 and 0.8639050923674326 121s Multiply -1 and 0.5687 121s Multiply -0.5687 and 0.11971570659257973 121s Multiply -0.06808232233920009 and 0.11971570659257973 121s Multiply 1.5886 and 0.9918826021322389 121s Multiply -1 and 51.6512 121s Multiply -51.6512 and 0.11971570659257973 121s Multiply -6.183459904354654 and 0.11971570659257973 121s Multiply 0.865 and 0.4769911834315143 121s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 121s _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]] 121s Multiply -1 and 10.5109 121s Multiply -10.5109 and 0.11971570659257973 121s Multiply -1.258319820423946 and 0.11971570659257973 121s Multiply 0.493002 and 0.8601567435315477 121s Multiply -1 and 26.1257 121s Multiply -26.1257 and 0.11971570659257973 121s Multiply -3.12765663572576 and 0.11971570659257973 121s Multiply 0.322912 and 0.6876814038335245 121s Multiply -1 and 3.14236 121s Multiply -3.14236 and 0.11971570659257973 121s Multiply -0.3761898477682588 and 0.11971570659257973 121s Multiply 0.140191 and 0.9559632257698577 121s Multiply -1 and 57.7997 121s Multiply -57.7997 and 0.11971570659257973 121s Multiply -6.919531926339131 and 0.11971570659257973 121s Multiply 0.04081 and 0.43675772011205416 121s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s Adding _refln.form_factor_table, found pre-existing names: ['_refln.index_h', '_refln.index_k', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.index_l', '_refln.f_meas'] 121s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 121s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 121s 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']} 121s Set _refln.form_factor_table to derived value [{'o': np.float64(4.025055605205535), 'c': np.float64(2.4570406130885556), 'h': np.float64(0.3219109568396505)}, {'o': np.float64(7.089183774059499), 'c': np.float64(4.937241951340578), 'h': np.float64(0.8251013988543182)}, {'o': np.float64(6.958571589938414), 'c': np.float64(4.798547239854071), 'h': np.float64(0.8009990954909061)}] 121s Function passed variables array([0, 0, 3]) {'o': np.float64(4.025055605205535), 'c': np.float64(2.4570406130885556), 'h': np.float64(0.3219109568396505)} 121s names in cat = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site.occupancy', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33', '_atom_site.fract_x_su'} 121s names in cat -> ['_atom_site.fract_x', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33'] 121s _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)'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 121s 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'])] 121s Executing function for _atom_site.site_symmetry_multiplicity: 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 121s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 121s Executing function for _atom_site.fract_xyz: 121s _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)'] 121s _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)'] 121s _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)'] 121s Function passed variables 0.5505 0.6374 0.1605 121s Function passed variables 0.4009 0.5162 0.229 121s Function passed variables 0.2501 0.5707 0.6014 121s Function passed variables 0.417 0.693 0.4954 121s Function passed variables 0.3145 0.6704 0.6425 121s Function passed variables 0.2789 0.7488 0.8378 121s Function passed variables 0.3417 0.8529 0.8859 121s Function passed variables 0.4445 0.8778 0.7425 121s Function passed variables 0.4797 0.7975 0.5487 121s Function passed variables 0.4549 0.6092 0.2873 121s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.u_iso_or_equiv', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_x'] 121s _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)'] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s 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']} 121s 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]] 121s Function passed variables [0.5505, 0.6374, 0.1605] 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 121s 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'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 121s Aliases for _space_group_symop.r: [] 121s Executing function for _space_group_symop.r: 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 121s Aliases for _space_group_symop.seitz_matrix: [] 121s Executing function for _space_group_symop.seitz_matrix: 121s 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'] 121s 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'] 121s Function passed variables '+x,+y,+z' 121s Multiply 1 and 1 121s Multiply 1 and 1 121s Multiply 1 and 1 121s Function passed variables '1/2-x,1/2+y,-z' 121s Multiply 1 and 1 121s Multiply -1 and 1 121s Multiply 1 and 1 121s Multiply 1 and 1 121s Multiply -1 and 1 121s Function passed variables '-x,-y,-z' 121s Multiply -1 and 1 121s Multiply -1 and 1 121s Multiply -1 and 1 121s Function passed variables '1/2+x,1/2-y,+z' 121s Multiply 1 and 1 121s Multiply 1 and 1 121s Multiply 1 and 1 121s Multiply -1 and 1 121s Multiply 1 and 1 121s Adding _space_group_symop.seitz_matrix, found pre-existing names: [] 121s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 121s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 121s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 121s 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']} 121s 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]]] 121s 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]] 121s 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]] 121s 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]] 121s 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]] 121s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix'] 121s _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]]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s 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']} 121s 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]]] 121s 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] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 121s Aliases for _space_group_symop.t: [] 121s Executing function for _space_group_symop.t: 121s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 121s Function passed variables array([[1., 0., 0., 0.], 121s [0., 1., 0., 0.], 121s [0., 0., 1., 0.], 121s [0., 0., 0., 1.]]) 121s Function passed variables array([[-1. , 0. , 0. , 0.5], 121s [ 0. , 1. , 0. , 0.5], 121s [ 0. , 0. , -1. , 0. ], 121s [ 0. , 0. , 0. , 1. ]]) 121s Function passed variables array([[-1., 0., 0., 0.], 121s [ 0., -1., 0., 0.], 121s [ 0., 0., -1., 0.], 121s [ 0., 0., 0., 1.]]) 121s Function passed variables array([[ 1. , 0. , 0. , 0.5], 121s [ 0. , -1. , 0. , 0.5], 121s [ 0. , 0. , 1. , 0. ], 121s [ 0. , 0. , 0. , 1. ]]) 121s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix'] 121s _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]]] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s 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']} 121s 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]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 121s Aliases for _space_group.multiplicity: [] 121s Executing function for _space_group.multiplicity: 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity', '_space_group_symop.operation_xyz'] 121s 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'] 121s Set _space_group.multiplicity to derived value 4 121s Function passed variables [0.4009, 0.5162, 0.229] 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 121s 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'] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group.multiplicity: is_value True provide_value True value 4 121s Function passed variables [0.2501, 0.5707, 0.6014] 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 121s 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'] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group.multiplicity: is_value True provide_value True value 4 121s Function passed variables [0.417, 0.693, 0.4954] 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 121s 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'] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group.multiplicity: is_value True provide_value True value 4 121s Function passed variables [0.3145, 0.6704, 0.6425] 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 121s 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'] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group.multiplicity: is_value True provide_value True value 4 121s Function passed variables [0.2789, 0.7488, 0.8378] 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 121s 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'] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group.multiplicity: is_value True provide_value True value 4 121s Function passed variables [0.3417, 0.8529, 0.8859] 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 121s 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'] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group.multiplicity: is_value True provide_value True value 4 121s Function passed variables [0.4445, 0.8778, 0.7425] 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 121s 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'] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group.multiplicity: is_value True provide_value True value 4 121s Function passed variables [0.4797, 0.7975, 0.5487] 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 121s 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'] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group.multiplicity: is_value True provide_value True value 4 121s Function passed variables [0.4549, 0.6092, 0.2873] 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 121s 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'] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s _space_group.multiplicity: is_value True provide_value True value 4 121s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.u_iso_or_equiv', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_x'] 121s _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)'] 121s _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] 121s 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']} 121s 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] 121s _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'] 121s Multiply 4.0 and 1.0 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 121s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 121s Executing function for _atom_site.type_symbol: 121s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s Function passed variables 'o1' 121s Function passed variables 'o2' 121s Function passed variables 'o3' 121s Function passed variables 'c1' 121s Function passed variables 'c2' 121s Function passed variables 'c3' 121s Function passed variables 'c4' 121s Function passed variables 'c5' 121s Function passed variables 'c6' 121s Function passed variables 'c7' 121s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.site_symmetry_multiplicity', '_atom_site.u_iso_or_equiv', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_x'] 121s _atom_site.site_symmetry_multiplicity: is_value True provide_value False value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 121s Turning [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] into string 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s 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']} 121s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s 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]] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 121s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 121s Executing function for _atom_type_scat.dispersion: 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s Function passed variables 0.047 0.032 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 121s Aliases for _reflns.apply_dispersion_to_fcalc: [] 121s **Tried pullbacks, obtained for reflns {} 121s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 121s Function passed variables 0.017 0.009 121s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 121s Function passed variables 0.0 0.0 121s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 121s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3'] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 121s Turning [2.2868, 1.02, 0.322912] into string 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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']} 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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)] 121s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 121s 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'] 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 121s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 121s Executing function for _atom_site.tensor_beta: 121s _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)'] 121s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 121s Function passed variables 'o1' 'uani' 0.035 None 121s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su'} 121s names in cat -> ['_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 121s Aliases for _atom_site_aniso.matrix_u: [] 121s Executing function for _atom_site_aniso.matrix_u: 121s _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)'] 121s _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)'] 121s _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)'] 121s _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)'] 121s _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)'] 121s _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)'] 121s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 121s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 121s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 121s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 121s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 121s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 121s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 121s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 121s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 121s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 121s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_13', '_atom_site_aniso.label', '_atom_site_aniso.u_23', '_atom_site_aniso.u_12', '_atom_site_aniso.u_33', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22'] 121s _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)'] 121s _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]]] 121s 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']} 121s 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]]] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 121s Aliases for _cell.convert_uij_to_betaij: [] 121s Executing function for _cell.convert_uij_to_betaij: 121s Multiply 1.4142 and 3.141592653589793 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 121s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 121s Executing function for _cell.reciprocal_length_a: 121s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 121s Set _cell.reciprocal_length_a to derived value np.float64(0.08681441838501497) 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 121s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 121s Executing function for _cell.reciprocal_length_b: 121s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 121s Set _cell.reciprocal_length_b to derived value np.float64(0.08920574309994762) 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 121s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 121s Executing function for _cell.reciprocal_length_c: 121s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 121s Set _cell.reciprocal_length_c to derived value np.float64(0.20327278451125455) 121s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 121s [0. , 0.08920574, 0. ], 121s [0. , 0. , 0.20327278]]) 121s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 121s [0. , 0.39632687, 0. ], 121s [0. , 0. , 0.90310853]]) 121s Multiply matrix([[0.3857026 , 0. , 0. ], 121s [0. , 0.39632687, 0. ], 121s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 121s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 121s [-0.00317061, 0.01307879, -0.00277429], 121s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 121s [0. , 0.39632687, 0. ], 121s [0. , 0. , 0.90310853]]) 121s Function passed variables 'o2' 'uiso' 0.033 None 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 121s Aliases for _cell.convert_uiso_to_uij: [] 121s Executing function for _cell.convert_uiso_to_uij: 121s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 121s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 121s Executing function for _cell.reciprocal_angle_beta: 121s _cell.angle_alpha: is_value False provide_value True value '90.00000' 121s _cell.angle_gamma: is_value False provide_value True value '90.00000' 121s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 121s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 121s _cell.angle_alpha: is_value False provide_value True value '90.00000' 121s _cell.angle_gamma: is_value False provide_value True value '90.00000' 121s Multiply 1.0 and 1.0 121s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 121s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 121s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 121s Executing function for _cell.reciprocal_angle_alpha: 121s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 121s _cell.angle_gamma: is_value False provide_value True value '90.00000' 121s Multiply -0.014539825647274367 and 6.123233995736766e-17 121s _cell.angle_alpha: is_value False provide_value True value '90.00000' 121s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 121s _cell.angle_gamma: is_value False provide_value True value '90.00000' 121s Multiply 0.9998942911478927 and 1.0 121s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 121s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 121s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 121s 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]] 121s 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]] 121s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 121s Multiply array([[0.3857026 , 0. , 0. ], 121s [0. , 0.39632687, 0. ], 121s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 121s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 121s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 121s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 121s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 121s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 121s [0. , 0.39632687, 0. ], 121s [0. , 0. , 0.90310853]]) 121s Function passed variables 'o3' 'uani' 0.043 None 121s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su'} 121s names in cat -> ['_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _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]]] 121s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 121s Multiply array([[0.3857026 , 0. , 0. ], 121s [0. , 0.39632687, 0. ], 121s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 121s [-0.003, 0.033, -0.007], 121s [ 0.018, -0.007, 0.064]]) 121s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 121s [-0.00118898, 0.01307879, -0.00277429], 121s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 121s [0. , 0.39632687, 0. ], 121s [0. , 0. , 0.90310853]]) 121s Function passed variables 'c1' 'uani' 0.029 None 121s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su'} 121s names in cat -> ['_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _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]]] 121s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 121s Multiply array([[0.3857026 , 0. , 0. ], 121s [0. , 0.39632687, 0. ], 121s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 121s [ 0. , 0.036, -0.004], 121s [ 0.005, -0.004, 0.023]]) 121s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 121s [ 0. , 0.01426777, -0.00158531], 121s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 121s [0. , 0.39632687, 0. ], 121s [0. , 0. , 0.90310853]]) 121s Function passed variables 'c2' 'uani' 0.031 None 121s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su'} 121s names in cat -> ['_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _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]]] 121s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 121s Multiply array([[0.3857026 , 0. , 0. ], 121s [0. , 0.39632687, 0. ], 121s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 121s [ 0.003, 0.032, -0.007], 121s [ 0.003, -0.007, 0.035]]) 121s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 121s [ 0.00118898, 0.01268246, -0.00277429], 121s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 121s [0. , 0.39632687, 0. ], 121s [0. , 0. , 0.90310853]]) 121s Function passed variables 'c3' 'uani' 0.04 None 121s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su'} 121s names in cat -> ['_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _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]]] 121s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 121s Multiply array([[0.3857026 , 0. , 0. ], 121s [0. , 0.39632687, 0. ], 121s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 121s [ 0.011, 0.041, -0.01 ], 121s [ 0.003, -0.01 , 0.035]]) 121s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 121s [ 0.0043596 , 0.0162494 , -0.00396327], 121s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 121s [0. , 0.39632687, 0. ], 121s [0. , 0. , 0.90310853]]) 121s Function passed variables 'c4' 'uani' 0.045 None 121s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su'} 121s names in cat -> ['_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _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]]] 121s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 121s Multiply array([[0.3857026 , 0. , 0. ], 121s [0. , 0.39632687, 0. ], 121s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 121s [ 0.014, 0.034, -0.01 ], 121s [-0.006, -0.01 , 0.045]]) 121s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 121s [ 0.00554858, 0.01347511, -0.00396327], 121s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 121s [0. , 0.39632687, 0. ], 121s [0. , 0. , 0.90310853]]) 121s Function passed variables 'c5' 'uani' 0.045 None 121s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su'} 121s names in cat -> ['_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _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]]] 121s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 121s Multiply array([[0.3857026 , 0. , 0. ], 121s [0. , 0.39632687, 0. ], 121s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 121s [ 0.011, 0.042, -0.01 ], 121s [-0.002, -0.01 , 0.035]]) 121s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 121s [ 0.0043596 , 0.01664573, -0.00396327], 121s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 121s [0. , 0.39632687, 0. ], 121s [0. , 0. , 0.90310853]]) 121s Function passed variables 'c6' 'uani' 0.038 None 121s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su'} 121s names in cat -> ['_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _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]]] 121s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 121s Multiply array([[0.3857026 , 0. , 0. ], 121s [0. , 0.39632687, 0. ], 121s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 121s [ 0.003, 0.026, -0.005], 121s [-0.002, -0.005, 0.044]]) 121s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 121s [ 0.00118898, 0.0103045 , -0.00198163], 121s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 121s [0. , 0.39632687, 0. ], 121s [0. , 0. , 0.90310853]]) 121s Function passed variables 'c7' 'uani' 0.029 None 121s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su'} 121s names in cat -> ['_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 121s _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]]] 121s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 121s Multiply array([[0.3857026 , 0. , 0. ], 121s [0. , 0.39632687, 0. ], 121s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 121s [ 0.005, 0.028, -0.002], 121s [ 0.006, -0.002, 0.031]]) 121s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 121s [ 0.00198163, 0.01109715, -0.00079265], 121s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 121s [0. , 0.39632687, 0. ], 121s [0. , 0. , 0.90310853]]) 121s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.site_symmetry_multiplicity', '_atom_site.u_iso_or_equiv', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.label', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_x'] 121s _atom_site.site_symmetry_multiplicity: is_value True provide_value False value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 121s Turning [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] into string 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s 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']} 121s Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 121s Aliases for _space_group_symop.rt: [] 121s Executing function for _space_group_symop.rt: 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Function passed variables array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Function passed variables array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Function passed variables array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Function passed variables array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.t'] 121s _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]]] 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s 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']} 121s 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]]] 121s 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]] 121s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 121s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 121s Multiply 6.283185307179586 and 0.48150000000000004 121s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 121s [-0.00122291, 0.00518347, -0.00250548], 121s [ 0.00592163, -0.00250548, 0.03507102]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 121s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 121s Multiply 6.283185307179586 and -0.48150000000000004 121s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 121s [-0.00122291, 0.00518347, -0.00250548], 121s [ 0.00592163, -0.00250548, 0.03507102]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 121s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 121s Multiply 6.283185307179586 and -0.48150000000000004 121s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 121s [-0.00122291, 0.00518347, -0.00250548], 121s [ 0.00592163, -0.00250548, 0.03507102]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 121s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 121s Multiply 6.283185307179586 and 0.48150000000000004 121s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 121s _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] 121s _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'] 121s Multiply 4.0 and 1.0 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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)] 121s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 121s 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'] 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 121s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 121s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 121s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 121s Multiply 6.283185307179586 and 0.687 121s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 121s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 121s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 121s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 121s Multiply 6.283185307179586 and -0.687 121s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 121s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 121s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 121s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 121s Multiply 6.283185307179586 and -0.687 121s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 121s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 121s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 121s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 121s Multiply 6.283185307179586 and 0.687 121s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 121s _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] 121s _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'] 121s Multiply 4.0 and 1.0 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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)] 121s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 121s 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'] 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 121s [-0.00045859, 0.00518347, -0.00250548], 121s [ 0.00626996, -0.00250548, 0.05219872]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 121s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 121s Multiply 6.283185307179586 and 1.8042000000000002 121s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 121s [-0.00045859, 0.00518347, -0.00250548], 121s [ 0.00626996, -0.00250548, 0.05219872]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 121s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 121s Multiply 6.283185307179586 and -1.8042000000000002 121s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 121s [-0.00045859, 0.00518347, -0.00250548], 121s [ 0.00626996, -0.00250548, 0.05219872]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 121s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 121s Multiply 6.283185307179586 and -1.8042000000000002 121s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 121s [-0.00045859, 0.00518347, -0.00250548], 121s [ 0.00626996, -0.00250548, 0.05219872]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 121s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 121s Multiply 6.283185307179586 and 1.8042000000000002 121s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 121s _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] 121s _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'] 121s Multiply 4.0 and 1.0 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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)] 121s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 121s 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'] 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 121s [ 0. , 0.0056547 , -0.0014317 ], 121s [ 0.00174166, -0.0014317 , 0.01875892]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 121s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 121s Multiply 6.283185307179586 and 1.4862 121s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 121s [ 0. , 0.0056547 , -0.0014317 ], 121s [ 0.00174166, -0.0014317 , 0.01875892]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 121s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 121s Multiply 6.283185307179586 and -1.4862 121s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 121s [ 0. , 0.0056547 , -0.0014317 ], 121s [ 0.00174166, -0.0014317 , 0.01875892]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 121s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 121s Multiply 6.283185307179586 and -1.4862 121s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 121s [ 0. , 0.0056547 , -0.0014317 ], 121s [ 0.00174166, -0.0014317 , 0.01875892]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 121s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 121s Multiply 6.283185307179586 and 1.4862 121s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 121s _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] 121s _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'] 121s Multiply 4.0 and 1.0 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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)] 121s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 121s 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'] 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 121s [ 0.00045859, 0.0050264 , -0.00250548], 121s [ 0.00104499, -0.00250548, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 121s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 121s Multiply 6.283185307179586 and 1.9274999999999998 121s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 121s [ 0.00045859, 0.0050264 , -0.00250548], 121s [ 0.00104499, -0.00250548, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 121s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 121s Multiply 6.283185307179586 and -1.9274999999999998 121s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 121s [ 0.00045859, 0.0050264 , -0.00250548], 121s [ 0.00104499, -0.00250548, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 121s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 121s Multiply 6.283185307179586 and -1.9274999999999998 121s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 121s [ 0.00045859, 0.0050264 , -0.00250548], 121s [ 0.00104499, -0.00250548, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 121s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 121s Multiply 6.283185307179586 and 1.9274999999999998 121s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 121s _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] 121s _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'] 121s Multiply 4.0 and 1.0 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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)] 121s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 121s 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'] 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 121s [ 0.00168151, 0.00644007, -0.00357926], 121s [ 0.00104499, -0.00357926, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 121s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 121s Multiply 6.283185307179586 and 2.5134 121s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 121s [ 0.00168151, 0.00644007, -0.00357926], 121s [ 0.00104499, -0.00357926, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 121s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 121s Multiply 6.283185307179586 and -2.5134 121s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 121s [ 0.00168151, 0.00644007, -0.00357926], 121s [ 0.00104499, -0.00357926, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 121s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 121s Multiply 6.283185307179586 and -2.5134 121s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 121s [ 0.00168151, 0.00644007, -0.00357926], 121s [ 0.00104499, -0.00357926, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 121s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 121s Multiply 6.283185307179586 and 2.5134 121s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 121s _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] 121s _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'] 121s Multiply 4.0 and 1.0 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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)] 121s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 121s 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'] 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 121s [ 0.0021401 , 0.00534055, -0.00357926], 121s [-0.00208999, -0.00357926, 0.03670223]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 121s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 121s Multiply 6.283185307179586 and 2.6577 121s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 121s [ 0.0021401 , 0.00534055, -0.00357926], 121s [-0.00208999, -0.00357926, 0.03670223]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 121s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 121s Multiply 6.283185307179586 and -2.6577 121s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 121s [ 0.0021401 , 0.00534055, -0.00357926], 121s [-0.00208999, -0.00357926, 0.03670223]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 121s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 121s Multiply 6.283185307179586 and -2.6577 121s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 121s [ 0.0021401 , 0.00534055, -0.00357926], 121s [-0.00208999, -0.00357926, 0.03670223]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 121s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 121s Multiply 6.283185307179586 and 2.6577 121s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 121s _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] 121s _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'] 121s Multiply 4.0 and 1.0 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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)] 121s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 121s 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'] 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 121s [ 0.00168151, 0.00659715, -0.00357926], 121s [-0.00069666, -0.00357926, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 121s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 121s Multiply 6.283185307179586 and 2.2275 121s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 121s [ 0.00168151, 0.00659715, -0.00357926], 121s [-0.00069666, -0.00357926, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 121s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 121s Multiply 6.283185307179586 and -2.2275 121s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 121s [ 0.00168151, 0.00659715, -0.00357926], 121s [-0.00069666, -0.00357926, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 121s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 121s Multiply 6.283185307179586 and -2.2275 121s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 121s [ 0.00168151, 0.00659715, -0.00357926], 121s [-0.00069666, -0.00357926, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 121s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 121s Multiply 6.283185307179586 and 2.2275 121s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 121s _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] 121s _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'] 121s Multiply 4.0 and 1.0 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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)] 121s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 121s 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'] 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 121s [ 0.00045859, 0.00408395, -0.00178963], 121s [-0.00069666, -0.00178963, 0.03588662]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 121s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 121s Multiply 6.283185307179586 and 1.6461 121s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 121s [ 0.00045859, 0.00408395, -0.00178963], 121s [-0.00069666, -0.00178963, 0.03588662]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 121s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 121s Multiply 6.283185307179586 and -1.6461 121s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 121s [ 0.00045859, 0.00408395, -0.00178963], 121s [-0.00069666, -0.00178963, 0.03588662]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 121s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 121s Multiply 6.283185307179586 and -1.6461 121s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 121s [ 0.00045859, 0.00408395, -0.00178963], 121s [-0.00069666, -0.00178963, 0.03588662]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 121s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 121s Multiply 6.283185307179586 and 1.6461 121s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 121s _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] 121s _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'] 121s Multiply 4.0 and 1.0 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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)] 121s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 121s 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'] 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 121s [ 0.00076432, 0.0043981 , -0.00071585], 121s [ 0.00208999, -0.00071585, 0.02528376]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 121s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 121s Multiply 6.283185307179586 and 0.8619 121s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 121s [ 0.00076432, 0.0043981 , -0.00071585], 121s [ 0.00208999, -0.00071585, 0.02528376]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 121s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 121s Multiply 6.283185307179586 and -0.8619 121s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 121s [ 0.00076432, 0.0043981 , -0.00071585], 121s [ 0.00208999, -0.00071585, 0.02528376]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 121s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 121s Multiply 6.283185307179586 and -0.8619 121s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 121s Multiply -1 and array([0, 0, 3]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 121s [ 0.00076432, 0.0043981 , -0.00071585], 121s [ 0.00208999, -0.00071585, 0.02528376]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 121s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 121s Multiply 6.283185307179586 and 0.8619 121s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 121s _space_group.multiplicity: is_value True provide_value True value 4 121s Function passed variables array([0, 1, 1]) {'o': np.float64(7.089183774059499), 'c': np.float64(4.937241951340578), 'h': np.float64(0.8251013988543182)} 121s names in cat = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site.occupancy', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33', '_atom_site.fract_x_su'} 121s names in cat -> ['_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.tensor_beta', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33'] 121s _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] 121s _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] 121s _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'] 121s Multiply 4.0 and 1.0 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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)] 121s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 121s 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'] 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 121s [-0.00122291, 0.00518347, -0.00250548], 121s [ 0.00592163, -0.00250548, 0.03507102]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 121s Multiply np.complex128(28.544735096237996+0.128j) and 0.9653702972323704 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 121s Multiply 6.283185307179586 and 0.7978999999999999 121s Multiply np.complex128(27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 121s [-0.00122291, 0.00518347, -0.00250548], 121s [ 0.00592163, -0.00250548, 0.03507102]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 121s Multiply np.complex128(28.544735096237996+0.128j) and 0.9557437397415288 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 121s Multiply 6.283185307179586 and 0.9769 121s Multiply np.complex128(27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 121s [-0.00122291, 0.00518347, -0.00250548], 121s [ 0.00592163, -0.00250548, 0.03507102]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 121s Multiply np.complex128(28.544735096237996+0.128j) and 0.9653702972323704 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 121s Multiply 6.283185307179586 and -0.7978999999999999 121s Multiply np.complex128(27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 121s [-0.00122291, 0.00518347, -0.00250548], 121s [ 0.00592163, -0.00250548, 0.03507102]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 121s Multiply np.complex128(28.544735096237996+0.128j) and 0.9557437397415288 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 121s Multiply 6.283185307179586 and 0.023100000000000037 121s Multiply np.complex128(27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 121s _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] 121s _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'] 121s Multiply 4.0 and 1.0 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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)] 121s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 121s 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'] 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 121s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 121s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 121s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 121s Multiply 6.283185307179586 and 0.7452 121s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 121s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 121s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 121s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 121s Multiply 6.283185307179586 and 0.7872 121s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 121s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 121s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 121s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 121s Multiply 6.283185307179586 and -0.7452 121s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 121s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 121s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 121s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 121s Multiply 6.283185307179586 and 0.21280000000000002 121s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 121s _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] 121s _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'] 121s Multiply 4.0 and 1.0 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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)] 121s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 121s 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'] 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 121s [-0.00045859, 0.00518347, -0.00250548], 121s [ 0.00626996, -0.00250548, 0.05219872]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 121s Multiply np.complex128(28.544735096237996+0.128j) and 0.9489765141100169 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 121s Multiply 6.283185307179586 and 1.1721 121s Multiply np.complex128(27.088283207821792+0.12146899380608217j) and (0.47014947936152074+0.8825868042612528j) 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 121s [-0.00045859, 0.00518347, -0.00250548], 121s [ 0.00626996, -0.00250548, 0.05219872]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 121s Multiply np.complex128(28.544735096237996+0.128j) and 0.9395134334696358 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 121s Multiply 6.283185307179586 and 0.46929999999999994 121s Multiply np.complex128(26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 121s [-0.00045859, 0.00518347, -0.00250548], 121s [ 0.00626996, -0.00250548, 0.05219872]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 121s Multiply np.complex128(28.544735096237996+0.128j) and 0.9489765141100169 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 121s Multiply 6.283185307179586 and -1.1721 121s Multiply np.complex128(27.088283207821792+0.12146899380608217j) and (0.47014947936152074-0.8825868042612528j) 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 121s [-0.00045859, 0.00518347, -0.00250548], 121s [ 0.00626996, -0.00250548, 0.05219872]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 121s Multiply np.complex128(28.544735096237996+0.128j) and 0.9395134334696358 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 121s Multiply 6.283185307179586 and 0.5307000000000001 121s Multiply np.complex128(26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 121s _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] 121s _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'] 121s Multiply 4.0 and 1.0 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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)] 121s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 121s 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'] 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 121s [ 0. , 0.0056547 , -0.0014317 ], 121s [ 0.00174166, -0.0014317 , 0.01875892]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 121s Multiply np.complex128(19.816967805362314+0.036j) and 0.9786803411779742 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 121s Multiply 6.283185307179586 and 1.1884 121s Multiply np.complex128(19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 121s [ 0. , 0.0056547 , -0.0014317 ], 121s [ 0.00174166, -0.0014317 , 0.01875892]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 121s Multiply np.complex128(19.816967805362314+0.036j) and 0.9730916341856838 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 121s Multiply 6.283185307179586 and 0.6976 121s Multiply np.complex128(19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 121s [ 0. , 0.0056547 , -0.0014317 ], 121s [ 0.00174166, -0.0014317 , 0.01875892]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 121s Multiply np.complex128(19.816967805362314+0.036j) and 0.9786803411779742 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 121s Multiply 6.283185307179586 and -1.1884 121s Multiply np.complex128(19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 121s [ 0. , 0.0056547 , -0.0014317 ], 121s [ 0.00174166, -0.0014317 , 0.01875892]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 121s Multiply np.complex128(19.816967805362314+0.036j) and 0.9730916341856838 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 121s Multiply 6.283185307179586 and 0.30240000000000006 121s Multiply np.complex128(19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 121s _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] 121s _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'] 121s Multiply 4.0 and 1.0 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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)] 121s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 121s 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'] 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 121s [ 0.00045859, 0.0050264 , -0.00250548], 121s [ 0.00104499, -0.00250548, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 121s Multiply np.complex128(19.816967805362314+0.036j) and 0.9718424185580988 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 121s Multiply 6.283185307179586 and 1.3129 121s Multiply np.complex128(19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 121s [ 0.00045859, 0.0050264 , -0.00250548], 121s [ 0.00104499, -0.00250548, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 121s Multiply np.complex128(19.816967805362314+0.036j) and 0.9621513218451488 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 121s Multiply 6.283185307179586 and 0.5278999999999999 121s Multiply np.complex128(19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 121s [ 0.00045859, 0.0050264 , -0.00250548], 121s [ 0.00104499, -0.00250548, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 121s Multiply np.complex128(19.816967805362314+0.036j) and 0.9718424185580988 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 121s Multiply 6.283185307179586 and -1.3129 121s Multiply np.complex128(19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 121s [ 0.00045859, 0.0050264 , -0.00250548], 121s [ 0.00104499, -0.00250548, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 121s Multiply np.complex128(19.816967805362314+0.036j) and 0.9621513218451488 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 121s Multiply 6.283185307179586 and 0.47209999999999996 121s Multiply np.complex128(19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 121s _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] 121s _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'] 121s Multiply 4.0 and 1.0 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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)] 121s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 121s 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'] 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 121s [ 0.00168151, 0.00644007, -0.00357926], 121s [ 0.00104499, -0.00357926, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 121s Multiply np.complex128(19.816967805362314+0.036j) and 0.9725558981384091 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 121s Multiply 6.283185307179586 and 1.5866 121s Multiply np.complex128(19.273108922324084+0.03501201233298273j) and (-0.8555811757594806-0.5176686697937444j) 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 121s [ 0.00168151, 0.00644007, -0.00357926], 121s [ 0.00104499, -0.00357926, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 121s Multiply np.complex128(19.816967805362314+0.036j) and 0.958730971732089 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 121s Multiply 6.283185307179586 and 0.41100000000000014 121s Multiply np.complex128(18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 121s [ 0.00168151, 0.00644007, -0.00357926], 121s [ 0.00104499, -0.00357926, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 121s Multiply np.complex128(19.816967805362314+0.036j) and 0.9725558981384091 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 121s Multiply 6.283185307179586 and -1.5866 121s Multiply np.complex128(19.273108922324084+0.03501201233298273j) and (-0.8555811757594806+0.5176686697937444j) 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 121s [ 0.00168151, 0.00644007, -0.00357926], 121s [ 0.00104499, -0.00357926, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 121s Multiply np.complex128(19.816967805362314+0.036j) and 0.958730971732089 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 121s Multiply 6.283185307179586 and 0.589 121s Multiply np.complex128(18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 121s _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] 121s _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'] 121s Multiply 4.0 and 1.0 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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)] 121s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 121s 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'] 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 121s [ 0.0021401 , 0.00534055, -0.00357926], 121s [-0.00208999, -0.00357926, 0.03670223]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 121s Multiply np.complex128(19.816967805362314+0.036j) and 0.9657171901190778 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 121s Multiply 6.283185307179586 and 1.7388 121s Multiply np.complex128(19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 121s [ 0.0021401 , 0.00534055, -0.00357926], 121s [-0.00208999, -0.00357926, 0.03670223]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 121s Multiply np.complex128(19.816967805362314+0.036j) and 0.9519894762588565 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 121s Multiply 6.283185307179586 and 0.46699999999999997 121s Multiply np.complex128(18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 121s [ 0.0021401 , 0.00534055, -0.00357926], 121s [-0.00208999, -0.00357926, 0.03670223]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 121s Multiply np.complex128(19.816967805362314+0.036j) and 0.9657171901190778 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 121s Multiply 6.283185307179586 and -1.7388 121s Multiply np.complex128(19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 121s [ 0.0021401 , 0.00534055, -0.00357926], 121s [-0.00208999, -0.00357926, 0.03670223]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 121s Multiply np.complex128(19.816967805362314+0.036j) and 0.9519894762588565 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 121s Multiply 6.283185307179586 and 0.533 121s Multiply np.complex128(18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 121s _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] 121s _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'] 121s Multiply 4.0 and 1.0 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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)] 121s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 121s 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'] 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 121s [ 0.00168151, 0.00659715, -0.00357926], 121s [-0.00069666, -0.00357926, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 121s Multiply np.complex128(19.816967805362314+0.036j) and 0.972403145927135 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 121s Multiply 6.283185307179586 and 1.6203 121s Multiply np.complex128(19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 121s [ 0.00168151, 0.00659715, -0.00357926], 121s [-0.00069666, -0.00357926, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 121s Multiply np.complex128(19.816967805362314+0.036j) and 0.9585803909004582 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 121s Multiply 6.283185307179586 and 0.6353000000000001 121s Multiply np.complex128(18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 121s [ 0.00168151, 0.00659715, -0.00357926], 121s [-0.00069666, -0.00357926, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 121s Multiply np.complex128(19.816967805362314+0.036j) and 0.972403145927135 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 121s Multiply 6.283185307179586 and -1.6203 121s Multiply np.complex128(19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 121s [ 0.00168151, 0.00659715, -0.00357926], 121s [-0.00069666, -0.00357926, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 121s Multiply np.complex128(19.816967805362314+0.036j) and 0.9585803909004582 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 121s Multiply 6.283185307179586 and 0.3647 121s Multiply np.complex128(18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 121s _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] 121s _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'] 121s Multiply 4.0 and 1.0 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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)] 121s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 121s 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'] 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 121s [ 0.00045859, 0.00408395, -0.00178963], 121s [-0.00069666, -0.00178963, 0.03588662]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 121s Multiply np.complex128(19.816967805362314+0.036j) and 0.9642628955422949 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 121s Multiply 6.283185307179586 and 1.3462 121s Multiply np.complex128(19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 121s [ 0.00045859, 0.00408395, -0.00178963], 121s [-0.00069666, -0.00178963, 0.03588662]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 121s Multiply np.complex128(19.816967805362314+0.036j) and 0.9573848446048031 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 121s Multiply 6.283185307179586 and 0.7487999999999999 121s Multiply np.complex128(18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 121s [ 0.00045859, 0.00408395, -0.00178963], 121s [-0.00069666, -0.00178963, 0.03588662]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 121s Multiply np.complex128(19.816967805362314+0.036j) and 0.9642628955422949 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 121s Multiply 6.283185307179586 and -1.3462 121s Multiply np.complex128(19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 121s [ 0.00045859, 0.00408395, -0.00178963], 121s [-0.00069666, -0.00178963, 0.03588662]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 121s Multiply np.complex128(19.816967805362314+0.036j) and 0.9573848446048031 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 121s Multiply 6.283185307179586 and 0.2512 121s Multiply np.complex128(18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 121s _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] 121s _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'] 121s Multiply 4.0 and 1.0 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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)] 121s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 121s 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'] 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 121s [ 0.00076432, 0.0043981 , -0.00071585], 121s [ 0.00208999, -0.00071585, 0.02528376]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 121s Multiply np.complex128(19.816967805362314+0.036j) and 0.9721451540056394 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 121s Multiply 6.283185307179586 and 0.8965 121s Multiply np.complex128(19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 121s [ 0.00076432, 0.0043981 , -0.00071585], 121s [ 0.00208999, -0.00071585, 0.02528376]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 121s Multiply np.complex128(19.816967805362314+0.036j) and 0.9693654859738761 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 121s Multiply 6.283185307179586 and 0.8219 121s Multiply np.complex128(19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 121s [ 0.00076432, 0.0043981 , -0.00071585], 121s [ 0.00208999, -0.00071585, 0.02528376]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 121s Multiply np.complex128(19.816967805362314+0.036j) and 0.9721451540056394 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 121s Multiply 6.283185307179586 and -0.8965 121s Multiply np.complex128(19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 121s Multiply -1 and array([0, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 121s [ 0.00076432, 0.0043981 , -0.00071585], 121s [ 0.00208999, -0.00071585, 0.02528376]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 121s Multiply np.complex128(19.816967805362314+0.036j) and 0.9693654859738761 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 121s Multiply 6.283185307179586 and 0.17810000000000004 121s Multiply np.complex128(19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 121s _space_group.multiplicity: is_value True provide_value True value 4 121s Function passed variables array([1, 1, 1]) {'o': np.float64(6.958571589938414), 'c': np.float64(4.798547239854071), 'h': np.float64(0.8009990954909061)} 121s names in cat = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site.occupancy', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33', '_atom_site.fract_x_su'} 121s names in cat -> ['_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.tensor_beta', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33'] 121s _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] 121s _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] 121s _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'] 121s Multiply 4.0 and 1.0 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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)] 121s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 121s 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'] 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 121s [-0.00122291, 0.00518347, -0.00250548], 121s [ 0.00592163, -0.00250548, 0.03507102]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 121s Multiply np.complex128(28.022286359753654+0.128j) and 0.9522238003557777 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 121s Multiply 6.283185307179586 and 1.3484 121s Multiply np.complex128(26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 121s [-0.00122291, 0.00518347, -0.00250548], 121s [ 0.00592163, -0.00250548, 0.03507102]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 121s Multiply np.complex128(28.022286359753654+0.128j) and 0.9381280943508415 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 121s Multiply 6.283185307179586 and 0.9264 121s Multiply np.complex128(26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 121s [-0.00122291, 0.00518347, -0.00250548], 121s [ 0.00592163, -0.00250548, 0.03507102]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 121s Multiply np.complex128(28.022286359753654+0.128j) and 0.9522238003557777 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 121s Multiply 6.283185307179586 and -1.3484 121s Multiply np.complex128(26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 121s [-0.00122291, 0.00518347, -0.00250548], 121s [ 0.00592163, -0.00250548, 0.03507102]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 121s Multiply np.complex128(28.022286359753654+0.128j) and 0.9381280943508415 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 121s Multiply 6.283185307179586 and 1.0736 121s Multiply np.complex128(26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 121s _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] 121s _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'] 121s Multiply 4.0 and 1.0 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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)] 121s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 121s 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'] 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 121s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 121s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 121s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 121s Multiply 6.283185307179586 and 1.1461000000000001 121s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 121s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 121s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 121s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 121s Multiply 6.283185307179586 and 0.8863 121s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 121s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 121s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 121s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 121s Multiply 6.283185307179586 and -1.1461000000000001 121s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 121s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 121s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 121s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 121s Multiply 6.283185307179586 and 1.1137000000000001 121s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 121s _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] 121s _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'] 121s Multiply 4.0 and 1.0 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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)] 121s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 121s 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'] 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 121s [-0.00045859, 0.00518347, -0.00250548], 121s [ 0.00626996, -0.00250548, 0.05219872]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 121s Multiply np.complex128(28.022286359753654+0.128j) and 0.9334169705230049 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 121s Multiply 6.283185307179586 and 1.4222000000000001 121s Multiply np.complex128(26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 121s [-0.00045859, 0.00518347, -0.00250548], 121s [ 0.00626996, -0.00250548, 0.05219872]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 121s Multiply np.complex128(28.022286359753654+0.128j) and 0.9224154421721962 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 121s Multiply 6.283185307179586 and 0.7192 121s Multiply np.complex128(25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 121s [-0.00045859, 0.00518347, -0.00250548], 121s [ 0.00626996, -0.00250548, 0.05219872]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 121s Multiply np.complex128(28.022286359753654+0.128j) and 0.9334169705230049 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 121s Multiply 6.283185307179586 and -1.4222000000000001 121s Multiply np.complex128(26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 121s [-0.00045859, 0.00518347, -0.00250548], 121s [ 0.00626996, -0.00250548, 0.05219872]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 121s Multiply np.complex128(28.022286359753654+0.128j) and 0.9224154421721962 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 121s Multiply 6.283185307179586 and 1.2808000000000002 121s Multiply np.complex128(25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 121s _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] 121s _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'] 121s Multiply 4.0 and 1.0 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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)] 121s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 121s 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'] 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 121s [ 0. , 0.0056547 , -0.0014317 ], 121s [ 0.00174166, -0.0014317 , 0.01875892]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 121s Multiply np.complex128(19.262188959416285+0.036j) and 0.9712231909188231 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 121s Multiply 6.283185307179586 and 1.6054 121s Multiply np.complex128(18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 121s [ 0. , 0.0056547 , -0.0014317 ], 121s [ 0.00174166, -0.0014317 , 0.01875892]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 121s Multiply np.complex128(19.262188959416285+0.036j) and 0.965677067624235 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 121s Multiply 6.283185307179586 and 0.7806 121s Multiply np.complex128(18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 121s [ 0. , 0.0056547 , -0.0014317 ], 121s [ 0.00174166, -0.0014317 , 0.01875892]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 121s Multiply np.complex128(19.262188959416285+0.036j) and 0.9712231909188231 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 121s Multiply 6.283185307179586 and -1.6054 121s Multiply np.complex128(18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 121s [ 0. , 0.0056547 , -0.0014317 ], 121s [ 0.00174166, -0.0014317 , 0.01875892]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 121s Multiply np.complex128(19.262188959416285+0.036j) and 0.965677067624235 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 121s Multiply 6.283185307179586 and 1.2194 121s Multiply np.complex128(18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 121s _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] 121s _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'] 121s Multiply 4.0 and 1.0 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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)] 121s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 121s 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'] 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 121s [ 0.00045859, 0.0050264 , -0.00250548], 121s [ 0.00104499, -0.00250548, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 121s Multiply np.complex128(19.262188959416285+0.036j) and 0.9650402414561352 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 121s Multiply 6.283185307179586 and 1.6274 121s Multiply np.complex128(18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 121s [ 0.00045859, 0.0050264 , -0.00250548], 121s [ 0.00104499, -0.00250548, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 121s Multiply np.complex128(19.262188959416285+0.036j) and 0.9571711735006313 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 121s Multiply 6.283185307179586 and 0.7133999999999999 121s Multiply np.complex128(18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 121s [ 0.00045859, 0.0050264 , -0.00250548], 121s [ 0.00104499, -0.00250548, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 121s Multiply np.complex128(19.262188959416285+0.036j) and 0.9650402414561352 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 121s Multiply 6.283185307179586 and -1.6274 121s Multiply np.complex128(18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 121s [ 0.00045859, 0.0050264 , -0.00250548], 121s [ 0.00104499, -0.00250548, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 121s Multiply np.complex128(19.262188959416285+0.036j) and 0.9571711735006313 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 121s Multiply 6.283185307179586 and 1.2866 121s Multiply np.complex128(18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 121s _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] 121s _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'] 121s Multiply 4.0 and 1.0 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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)] 121s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 121s 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'] 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 121s [ 0.00168151, 0.00644007, -0.00357926], 121s [ 0.00104499, -0.00357926, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 121s Multiply np.complex128(19.262188959416285+0.036j) and 0.9609561941448496 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 121s Multiply 6.283185307179586 and 1.8655 121s Multiply np.complex128(18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 121s [ 0.00168151, 0.00644007, -0.00357926], 121s [ 0.00104499, -0.00357926, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 121s Multiply np.complex128(19.262188959416285+0.036j) and 0.9536891756048913 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 121s Multiply 6.283185307179586 and 0.6321000000000002 121s Multiply np.complex128(18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 121s [ 0.00168151, 0.00644007, -0.00357926], 121s [ 0.00104499, -0.00357926, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 121s Multiply np.complex128(19.262188959416285+0.036j) and 0.9609561941448496 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 121s Multiply 6.283185307179586 and -1.8655 121s Multiply np.complex128(18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 121s [ 0.00168151, 0.00644007, -0.00357926], 121s [ 0.00104499, -0.00357926, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 121s Multiply np.complex128(19.262188959416285+0.036j) and 0.9536891756048913 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 121s Multiply 6.283185307179586 and 1.3679 121s Multiply np.complex128(18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 121s _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] 121s _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'] 121s Multiply 4.0 and 1.0 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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)] 121s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 121s 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'] 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 121s [ 0.0021401 , 0.00534055, -0.00357926], 121s [-0.00208999, -0.00357926, 0.03670223]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 121s Multiply np.complex128(19.262188959416285+0.036j) and 0.9574668627857501 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 121s Multiply 6.283185307179586 and 2.0805 121s Multiply np.complex128(18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 121s [ 0.0021401 , 0.00534055, -0.00357926], 121s [-0.00208999, -0.00357926, 0.03670223]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 121s Multiply np.complex128(19.262188959416285+0.036j) and 0.9519708993087251 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 121s Multiply 6.283185307179586 and 0.6253000000000001 121s Multiply np.complex128(18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 121s [ 0.0021401 , 0.00534055, -0.00357926], 121s [-0.00208999, -0.00357926, 0.03670223]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 121s Multiply np.complex128(19.262188959416285+0.036j) and 0.9574668627857501 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 121s Multiply 6.283185307179586 and -2.0805 121s Multiply np.complex128(18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 121s [ 0.0021401 , 0.00534055, -0.00357926], 121s [-0.00208999, -0.00357926, 0.03670223]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 121s Multiply np.complex128(19.262188959416285+0.036j) and 0.9519708993087251 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 121s Multiply 6.283185307179586 and 1.3747 121s Multiply np.complex128(18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 121s _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] 121s _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'] 121s Multiply 4.0 and 1.0 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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)] 121s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 121s 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'] 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 121s [ 0.00168151, 0.00659715, -0.00357926], 121s [-0.00069666, -0.00357926, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 121s Multiply np.complex128(19.262188959416285+0.036j) and 0.9622950399164023 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 121s Multiply 6.283185307179586 and 2.0648 121s Multiply np.complex128(18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 121s [ 0.00168151, 0.00659715, -0.00357926], 121s [-0.00069666, -0.00357926, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 121s Multiply np.complex128(19.262188959416285+0.036j) and 0.9550178966516093 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 121s Multiply 6.283185307179586 and 0.6908 121s Multiply np.complex128(18.39573518492759+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 121s [ 0.00168151, 0.00659715, -0.00357926], 121s [-0.00069666, -0.00357926, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 121s Multiply np.complex128(19.262188959416285+0.036j) and 0.9622950399164023 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 121s Multiply 6.283185307179586 and -2.0648 121s Multiply np.complex128(18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 121s [ 0.00168151, 0.00659715, -0.00357926], 121s [-0.00069666, -0.00357926, 0.02854618]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 121s Multiply np.complex128(19.262188959416285+0.036j) and 0.9550178966516093 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 121s Multiply 6.283185307179586 and 1.3092000000000001 121s Multiply np.complex128(18.39573518492759+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 121s _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] 121s _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'] 121s Multiply 4.0 and 1.0 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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)] 121s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 121s 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'] 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 121s [ 0.00045859, 0.00408395, -0.00178963], 121s [-0.00069666, -0.00178963, 0.03588662]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 121s Multiply np.complex128(19.262188959416285+0.036j) and 0.9584279443757461 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 121s Multiply 6.283185307179586 and 1.8259 121s Multiply np.complex128(18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 121s [ 0.00045859, 0.00408395, -0.00178963], 121s [-0.00069666, -0.00178963, 0.03588662]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 121s Multiply np.complex128(19.262188959416285+0.036j) and 0.9533386884258273 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 121s Multiply 6.283185307179586 and 0.7690999999999999 121s Multiply np.complex128(18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 121s [ 0.00045859, 0.00408395, -0.00178963], 121s [-0.00069666, -0.00178963, 0.03588662]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 121s Multiply np.complex128(19.262188959416285+0.036j) and 0.9584279443757461 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 121s Multiply 6.283185307179586 and -1.8259 121s Multiply np.complex128(18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 121s [ 0.00045859, 0.00408395, -0.00178963], 121s [-0.00069666, -0.00178963, 0.03588662]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 121s Multiply np.complex128(19.262188959416285+0.036j) and 0.9533386884258273 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 121s Multiply 6.283185307179586 and 1.2309 121s Multiply np.complex128(18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 121s _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] 121s _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'] 121s Multiply 4.0 and 1.0 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 121s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 121s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 121s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 121s _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'] 121s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 121s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 121s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 121s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 121s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 121s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 121s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 121s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 121s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 121s _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]] 121s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 121s 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)] 121s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 121s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 121s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 121s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 121s 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'] 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 121s [ 0.00076432, 0.0043981 , -0.00071585], 121s [ 0.00208999, -0.00071585, 0.02528376]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) 121s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 121s Multiply np.complex128(19.262188959416285+0.036j) and 0.9624501586797809 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[1., 0., 0.], 121s [0., 1., 0.], 121s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 121s Multiply 6.283185307179586 and 1.3514 121s Multiply np.complex128(18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 121s [ 0.00076432, 0.0043981 , -0.00071585], 121s [ 0.00208999, -0.00071585, 0.02528376]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 121s Multiply np.complex128(19.262188959416285+0.036j) and 0.9626367734104639 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[-1., 0., 0.], 121s [ 0., 1., 0.], 121s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 121s Multiply 6.283185307179586 and 0.8669999999999999 121s Multiply np.complex128(18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 121s [ 0.00076432, 0.0043981 , -0.00071585], 121s [ 0.00208999, -0.00071585, 0.02528376]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) 121s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 121s Multiply np.complex128(19.262188959416285+0.036j) and 0.9624501586797809 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]. 121s Multiply array([[-1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 121s Multiply 6.283185307179586 and -1.3514 121s Multiply np.complex128(18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 121s Multiply -1 and array([1, 1, 1]) 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 121s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 121s [ 0.00076432, 0.0043981 , -0.00071585], 121s [ 0.00208999, -0.00071585, 0.02528376]]) 121s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) 121s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 121s Multiply np.complex128(19.262188959416285+0.036j) and 0.9626367734104639 121s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 121s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 121s Multiply array([[ 1., 0., 0.], 121s [ 0., -1., 0.], 121s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 121s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 121s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 121s Multiply 6.283185307179586 and 1.133 121s Multiply np.complex128(18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 121s _space_group.multiplicity: is_value True provide_value True value 4 121s Adding _refln.f_complex, found pre-existing names: ['_refln.index_h', '_refln.form_factor_table', '_refln.index_k', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.index_l', '_refln.f_meas'] 121s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 121s _refln.f_complex: is_value True provide_value True value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 121s 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']} 121s Set _refln.f_complex to derived value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 121s Function passed variables (-24.483011935688957-0.14531513873147306j) 121s Function passed variables (-32.10013070476692-0.022105624142555236j) 121s Function passed variables (6.968572973478574+0.03567944175180271j) 121s Adding _refln.f_calc, found pre-existing names: ['_refln.index_h', '_refln.form_factor_table', '_refln.index_k', '_refln.f_complex', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.index_l', '_refln.f_meas'] 121s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 121s _refln.f_calc: is_value True provide_value False value [24.483443179680272, 32.10013831623999, 6.968664313142063] 121s Turning [24.483443179680272, 32.10013831623999, 6.968664313142063] into string 123s 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']} 123s Set _refln.F_calc to derived value [24.483443179680272, 32.10013831623999, 6.968664313142063] 123s CIF_CORE3.0.06 is a DDLm dictionary 123s Import mode All applied to following frames 123s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 123s TEMPL_ATTR1.4.08 is a DDLm dictionary 123s Import mode All applied to following frames 123s [] 123s Loopable cats:[] 123s Expansion list:{} 123s Expansion cat/obj values: {} 123s Keys for categories{} 123s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 123s COM_VAL1.4.05 is a DDLm dictionary 123s Import mode All applied to following frames 123s [] 123s Loopable cats:[] 123s Expansion list:{} 123s Expansion cat/obj values: {} 123s Keys for categories{} 123s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 123s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 123s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 123s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 123s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 123s Doing full dictionary initialisation 123s Target id: _refln.d_spacing 123s Target id: _cell.reciprocal_angle_beta 123s Found explicit loop category alias: c for cell 123s Target id: _atom_site.site_symmetry_multiplicity 123s Found explicit loop category alias: a for atom_site 123s Target id: _diffrn_reflns.limit_min 123s Found explicit loop category alias: t for diffrn_reflns 123s Target id: _refine_ls.f_calc_precision 123s Target id: _atom_type_scat.hi_ang_fox_coeffs 123s Found explicit loop category alias: t for atom_type_scat 123s Target id: _exptl_crystal.density_diffrn 123s Target id: _cell.reciprocal_angle_alpha 123s Found explicit loop category alias: c for cell 123s Target id: _atom_sites_cartn_transform.mat_12 123s Target id: _space_group_symop.rt 123s Target id: _atom_sites_cartn_transform.mat_31 123s Target id: _diffrn_standard_refln.hkl 123s Found explicit loop category alias: d for diffrn_standard_refln 123s Target id: _refln.b_calc 123s Target id: _reflns.limit_max 123s Found explicit loop category alias: t for reflns 123s Target id: _atom_sites_cartn_transform.vector 123s Target id: _atom_sites_cartn_transform.mat_11 123s Target id: _cell.orthogonal_matrix 123s Found explicit loop category alias: c for cell 123s Target id: _atom_site.tensor_beta 123s Found explicit loop category alias: a for atom_site 123s Target id: _atom_type_scat.cromer_mann_coeffs 123s Found explicit loop category alias: t for atom_type_scat 123s Target id: _atom_site_aniso.matrix_u 123s Found explicit loop category alias: a for atom_site_aniso 123s Target id: _atom_type_scat.dispersion_real 123s Found explicit loop category alias: q for atom_type_scat 123s Target id: _refln.f_squared_meas_su 123s Target id: _refln.b_meas 123s Target id: _diffrn_reflns_transf_matrix.tij 123s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 123s Target id: _display_colour.rgb 123s Found explicit loop category alias: c for display_colour 123s Target id: _atom_site.type_symbol 123s Target id: _refln.form_factor_table 123s Found explicit loop category alias: r for refln 123s Target id: _refine_ls.r_factor_all 123s Target id: _refine_diff.density_rms 123s Target id: _atom_type.key 123s Target id: _model_site.adp_matrix_beta 123s Found explicit loop category alias: m for model_site 123s Set sub_subject to atom_site 123s Set sub_subject to space_group_symop 123s Target id: _atom_sites_cartn_transform.mat_21 123s Target id: _model_site.radius_bond 123s Found explicit loop category alias: m for model_site 123s Found category used as item tag: subscribing 123s Set sub_subject to atom_type 123s Target id: _cell.reciprocal_vector_b 123s Found explicit loop category alias: c for cell 123s Target id: _cell.convert_uiso_to_uij 123s Found explicit loop category alias: c for cell 123s Target id: _geom_angle.value 123s Found explicit loop category alias: a for geom_angle 123s Found category used as item tag: subscribing 123s Set sub_subject to atom_site 123s Target id: _refln.f_meas_su 123s Target id: _cell.reciprocal_length_a 123s Target id: _cell.metric_tensor 123s Found explicit loop category alias: c for cell 123s Target id: _model_site.type_symbol 123s Target id: _space_group.crystal_system 123s Target id: _model_site.adp_eigen_system 123s Target id: _diffrn_orient_refln.hkl 123s Found explicit loop category alias: a for diffrn_orient_refln 123s Target id: _atom_site.cartn_xyz 123s Found explicit loop category alias: a for atom_site 123s Target id: _atom_site_aniso.type_symbol 123s Target id: _model_site.cartn_xyz 123s Found explicit loop category alias: m for model_site 123s Target id: _cell.vector_a 123s Target id: _geom_hbond.angle_dha 123s Found explicit loop category alias: a for geom_hbond 123s Found category used as item tag: subscribing 123s Set sub_subject to atom_site 123s Target id: _refln.phase_calc 123s Target id: _atom_type.number_in_cell 123s Found explicit loop category alias: t for atom_type 123s Target id: _refln.f_complex 123s Found explicit loop category alias: r for refln 123s Found category used as item tag: subscribing 123s Set sub_subject to atom_type_scat 123s Target id: _space_group.multiplicity 123s Target id: model_site 123s Found category used as item tag: subscribing 123s Set sub_subject to atom_type 123s Found category used as item tag: subscribing 123s Set sub_subject to atom_type 123s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 123s atomlist = list() 123s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 123s print('names in cat = %s' % repr(__pyallitems)) 123s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 123s print('names in cat -> %s' % repr(__pycitems)) 123s if len(__pycitems)==0: 123s __pydummy = ciffile['_atom_site.label'] 123s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 123s print('After category creation, names in cat ->' + repr(__pycitems)) 123s 123s __loop_range1 = range(len(ciffile[__pycitems[0]])) 123s for __pi1 in __loop_range1: 123s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 123s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 123s 123s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 123s 123s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 123s 123s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 123s 123s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 123s 123s 123s molelist = list() 123s dmin = ciffile['_geom.bond_distance_min'] 123s m = 0 123s n = 0 123s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 123s if m1!=0: 123s continue 123s 123s m = drel_runtime.aug_add(m,1) 123s 123s n = drel_runtime.aug_add(n,1) 123s 123s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 123s 123s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 123s 123s while True: 123s connect = "no" 123s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 123s if m2!=m: 123s continue 123s 123s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 123s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 123s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 123s print('names in cat = %s' % repr(__pyallitems)) 123s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 123s print('names in cat -> %s' % repr(__pycitems)) 123s if len(__pycitems)==0: 123s __pydummy = ciffile['_space_group_symop.id'] 123s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 123s print('After category creation, names in cat ->' + repr(__pycitems)) 123s 123s __loop_range2 = range(len(ciffile[__pycitems[0]])) 123s for ns in __loop_range2: 123s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 123s bxyz,tran = Closest( axyz,a2,ciffile) 123s 123s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 123s 123s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 123s 123s if d>dmin and d %s' % repr(__pycitems)) 123s if len(__pycitems)==0: 123s __pydummy = ciffile['_model_site.label'] 123s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 123s print('After category creation, names in cat ->' + repr(__pycitems)) 123s 123s __loop_range1 = range(len(ciffile[__pycitems[0]])) 123s for i in __loop_range1: 123s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 123s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 123s print('names in cat = %s' % repr(__pyallitems)) 123s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 123s print('names in cat -> %s' % repr(__pycitems)) 123s if len(__pycitems)==0: 123s __pydummy = ciffile['_model_site.label'] 123s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 123s print('After category creation, names in cat ->' + repr(__pycitems)) 123s 123s __loop_range2 = range(len(ciffile[__pycitems[0]])) 123s for j in __loop_range2: 123s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 123s continue 123s 123s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 123s 123s d1 = numpy.linalg.norm( v1) 123s 123s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 123s continue 123s 123s 123s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 123s 123s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 123s print('names in cat = %s' % repr(__pyallitems)) 123s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 123s print('names in cat -> %s' % repr(__pycitems)) 123s if len(__pycitems)==0: 123s __pydummy = ciffile['_model_site.label'] 123s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 123s print('After category creation, names in cat ->' + repr(__pycitems)) 123s 123s __loop_range3 = range(len(ciffile[__pycitems[0]])) 123s __loop_range3 = [a for a in __loop_range3 if a > j] 123s for k in __loop_range3: 123s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 123s continue 123s 123s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 123s 123s d2 = numpy.linalg.norm( v2) 123s 123s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 123s continue 123s 123s 123s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 123s 123s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 123s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 123s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 123s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 123s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 123s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 123s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 123s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 123s 123s 123s 123s 123s 123s 123s 123s 123s Target id: _space_group_symop.r 123s Target id: _atom_site.fract_xyz 123s Found explicit loop category alias: a for atom_site 123s Target id: _refln.hkl 123s Found explicit loop category alias: r for refln 123s Target id: _cell.reciprocal_length_b 123s Target id: _model_site.fract_xyz 123s Found explicit loop category alias: m for model_site 123s Found category used as item tag: subscribing 123s Set sub_subject to atom_site 123s Target id: _cell.reciprocal_length_c 123s Target id: _cell.reciprocal_orthogonal_matrix 123s Target id: _cell.reciprocal_metric_tensor 123s Found explicit loop category alias: c for cell 123s Target id: _cell.vector_c 123s Target id: _refln.sin_theta_over_lambda 123s Found explicit loop category alias: r for refln 123s Target id: _cell.reciprocal_vector_c 123s Found explicit loop category alias: c for cell 123s Target id: _atom_sites_cartn_transform.mat_23 123s Target id: _space_group_symop.seitz_matrix 123s Target id: _atom_sites_cartn_transform.matrix 123s Target id: _cell.vector_b 123s Target id: _exptl_crystal.colour 123s Target id: _geom_hbond.distance_da 123s Found explicit loop category alias: g for geom_hbond 123s Found category used as item tag: subscribing 123s Set sub_subject to atom_site 123s Found category used as item tag: subscribing 123s Set sub_subject to atom_site 123s Target id: _atom_type.radius_contact 123s Target id: _refine_diff.density_max 123s Target id: geom_bond 123s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 123s dmin = ciffile['_geom.bond_distance_min'] 123s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 123s print('names in cat = %s' % repr(__pyallitems)) 123s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 123s print('names in cat -> %s' % repr(__pycitems)) 123s if len(__pycitems)==0: 123s __pydummy = ciffile['_model_site.label'] 123s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 123s print('After category creation, names in cat ->' + repr(__pycitems)) 123s 123s __loop_range1 = range(len(ciffile[__pycitems[0]])) 123s for i in __loop_range1: 123s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 123s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 123s print('names in cat = %s' % repr(__pyallitems)) 123s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 123s print('names in cat -> %s' % repr(__pycitems)) 123s if len(__pycitems)==0: 123s __pydummy = ciffile['_model_site.label'] 123s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 123s print('After category creation, names in cat ->' + repr(__pycitems)) 123s 123s __loop_range2 = range(len(ciffile[__pycitems[0]])) 123s for j in __loop_range2: 123s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 123s continue 123s 123s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 123s 123s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 123s continue 123s 123s 123s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 123s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 123s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 123s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 123s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 123s 123s 123s 123s 123s 123s 123s Target id: _diffrn_refln.hkl 123s Found explicit loop category alias: a for diffrn_refln 123s Target id: _cell.atomic_mass 123s Target id: _atom_type_scat.dispersion_imag 123s Found explicit loop category alias: q for atom_type_scat 123s Target id: _atom_sites_cartn_transform.mat_22 123s Target id: _geom_hbond.distance_ha 123s Found explicit loop category alias: g for geom_hbond 123s Found category used as item tag: subscribing 123s Set sub_subject to atom_site 123s Found category used as item tag: subscribing 123s Set sub_subject to atom_site 123s Target id: _reflns_shell.d_res_limits 123s Found explicit loop category alias: s for reflns_shell 123s Target id: _cell.convert_uij_to_betaij 123s Found explicit loop category alias: c for cell 123s Target id: _cell.reciprocal_angle_gamma 123s Found explicit loop category alias: c for cell 123s Target id: _refln.f_squared_calc 123s Target id: _refln.f_squared_meas 123s Target id: _refln.a_calc 123s Target id: _space_group_symop.t 123s Target id: _cell.volume 123s Found explicit loop category alias: c for cell 123s Target id: _atom_sites_fract_transform.matrix 123s Found explicit loop category alias: a for atom_sites_fract_transform 123s Target id: _refine_diff.density_min 123s Target id: _model_site.radius_contact 123s Found explicit loop category alias: m for model_site 123s Found category used as item tag: subscribing 123s Set sub_subject to atom_type 123s Target id: _atom_sites_cartn_transform.mat_32 123s Target id: _reflns.limit_min 123s Found explicit loop category alias: t for reflns 123s Target id: atom_type 123s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 123s typelist = list() 123s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 123s print('names in cat = %s' % repr(__pyallitems)) 123s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 123s print('names in cat -> %s' % repr(__pycitems)) 123s if len(__pycitems)==0: 123s __pydummy = ciffile['_atom_site.label'] 123s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 123s print('After category creation, names in cat ->' + repr(__pycitems)) 123s 123s __loop_range1 = range(len(ciffile[__pycitems[0]])) 123s for __pi1 in __loop_range1: 123s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 123s if type not in typelist: 123s typelist = drel_runtime.aug_append(typelist,type) 123s 123s 123s 123s for type in copy(typelist): 123s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 123s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 123s 123s 123s 123s Target id: _geom_contact.distance 123s Found explicit loop category alias: c for geom_contact 123s Found category used as item tag: subscribing 123s Set sub_subject to atom_site 123s Target id: _exptl_crystal.f_000 123s Target id: _atom_type_scat.dispersion 123s Found explicit loop category alias: s for atom_type_scat 123s Target id: geom_torsion 123s Syntax error at position 1410, line 47151 token =, value = 123s Surrounding text: .atom_site_label_1 = m1.label 123s .atom_site_label_2 *= m2.label 123s .atom_site_label_3 = m3.label 123s 123s Syntax error in method for geom_torsion; leaving as is 123s ("", 'SyntaxError()') 123s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 123s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 123s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 123s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 123s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 123s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 123s tok = call_errorfunc(self.errorfunc, errtoken, self) 123s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 123s r = errorfunc(token) 123s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 123s raise SyntaxError 123s None 123s Target id: _diffrn_reflns.limit_max 123s Found explicit loop category alias: t for diffrn_reflns 123s Target id: _atom_sites_cartn_transform.mat_13 123s Target id: _geom_bond.distance 123s Found explicit loop category alias: b for geom_bond 123s Found category used as item tag: subscribing 123s Set sub_subject to atom_site 123s Target id: _atom_site_aniso.matrix_b 123s Found explicit loop category alias: a for atom_site_aniso 123s Target id: _space_group_symop.id 123s Target id: _refln.f_meas 123s Target id: _cell_measurement_refln.hkl 123s Found explicit loop category alias: c for cell_measurement_refln 123s Target id: _geom_hbond.distance_dh 123s Found explicit loop category alias: g for geom_hbond 123s Found category used as item tag: subscribing 123s Set sub_subject to atom_site 123s Found category used as item tag: subscribing 123s Set sub_subject to atom_site 123s Target id: _exptl_crystal_face.hkl 123s Found explicit loop category alias: f for exptl_crystal_face 123s Target id: _atom_sites_fract_transform.vector 123s Found explicit loop category alias: t for atom_sites_fract_transform 123s Target id: _diffrn_orient_matrix.ubij 123s Found explicit loop category alias: o for diffrn_orient_matrix 123s Target id: _refln.intensity_calc 123s Target id: geom_contact 123s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 123s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 123s print('names in cat = %s' % repr(__pyallitems)) 123s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 123s print('names in cat -> %s' % repr(__pycitems)) 123s if len(__pycitems)==0: 123s __pydummy = ciffile['_model_site.label'] 123s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 123s print('After category creation, names in cat ->' + repr(__pycitems)) 123s 123s __loop_range1 = range(len(ciffile[__pycitems[0]])) 123s for __pi1 in __loop_range1: 123s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 123s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 123s 123s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 123s print('names in cat = %s' % repr(__pyallitems)) 123s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 123s print('names in cat -> %s' % repr(__pycitems)) 123s if len(__pycitems)==0: 123s __pydummy = ciffile['_model_site.label'] 123s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 123s print('After category creation, names in cat ->' + repr(__pycitems)) 123s 123s __loop_range2 = range(len(ciffile[__pycitems[0]])) 123s for __pi2 in __loop_range2: 123s if ciffile["_model_site.symop"][__pi2]!='1_555': 123s continue 123s 123s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 123s 123s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 123s 123s label = ciffile["_model_site.label"][__pi2] 123s 123s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 123s print('names in cat = %s' % repr(__pyallitems)) 123s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 123s print('names in cat -> %s' % repr(__pycitems)) 123s if len(__pycitems)==0: 123s __pydummy = ciffile['_space_group_symop.id'] 123s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 123s print('After category creation, names in cat ->' + repr(__pycitems)) 123s 123s __loop_range3 = range(len(ciffile[__pycitems[0]])) 123s for ns in __loop_range3: 123s 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]) 123s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 123s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 123s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 123s tran = list( StarList([i,j,k])) 123s bxyz = drel_runtime.drel_add(axyz,tran) 123s 123s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 123s 123s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 123s 123s if dradc: 123s continue 123s 123s 123s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 123s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 123s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 123s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 123s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 123s 123s 123s 123s 123s 123s 123s 123s 123s 123s 123s 123s 123s Target id: _atom_sites_cartn_transform.mat_33 123s 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 }"] 123s 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 }'] 123s 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 }"] 123s 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 }"] 123s 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 }'] 123s 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 }'] 123s 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 }"] 123s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 123s def SymLat (s,ciffile): 123s if s[0]==' ': 123s v = StarList([5,5,5]) 123s 123s else: 123s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 123s 123s SymLat = numpy.subtract(v,5) 123s 123s 123s return SymLat 123s 123s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 123s def SeitzFromJones (j,ciffile): 123s joneschrs = "123456xyz/,+- " 123s 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') 123s 123s axis = 0 123s 123s sign = 1 123s 123s inum = 0 123s 123s for i in range(0,numpy.subtract(len( j),1)+1,1): 123s c = j[i] 123s if c not in joneschrs: 123s print( 'illegal char in symmetry xyz') 123s 123s 123s if c==' ': 123s continue 123s 123s 123s if c==',': 123s axis = drel_runtime.aug_add(axis,1) 123s inum = 0 123s 123s sign = 1 123s 123s 123s elif c=='+': 123s sign = drel_runtime.drel_dot(+1,1) 123s 123s elif c=='-': 123s sign = drel_runtime.drel_dot(-1,1) 123s 123s elif c=='x': 123s s[axis,0] = sign 123s 123s elif c=='y': 123s s[axis,1] = sign 123s 123s elif c=='z': 123s s[axis,2] = sign 123s 123s else: 123s if inum==0: 123s m = int( c) 123s 123s if inum==1 and c!='/': 123s print( 'illegal num in symmetry xyz') 123s 123s 123s if inum==2: 123s n = int( c) 123s if n==5: 123s print( 'illegal translation in symmetry xyz') 123s 123s 123s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 123s 123s sign = 1 123s 123s 123s 123s inum = drel_runtime.aug_add(inum,1) 123s 123s 123s 123s 123s 123s SeitzFromJones = s 123s 123s 123s return SeitzFromJones 123s 123s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 123s def Symop (n,t,ciffile): 123s d = drel_runtime.drel_add(t,5) 123s 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])) 123s 123s 123s return Symop 123s 123s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 123s def SymKey (s,ciffile): 123s if s=='.': 123s n = 1 123s 123s else: 123s n = int( s[0]) 123s 123s SymKey = n 123s 123s 123s return SymKey 123s 123s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 123s def Closest (v,w,ciffile): 123s d = numpy.subtract(v,w) 123s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 123s 123s Closest = list( [drel_runtime.drel_add(v,t),t]) 123s 123s 123s return Closest 123s 123s Set sub_subject to space_group_symop 123s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 123s def SymEquiv (c,x,ciffile): 123s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 123s 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)) 123s 123s 123s return SymEquiv 123s 123s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 123s def AtomType (s,ciffile): 123s m = len( s) 123s n = 1 123s 123s if m>1 and s[1] not in '0123456789': 123s n = 2 123s 123s 123s if m>2 and s[2] in '+-': 123s n = 3 123s 123s 123s if m>3 and s[3] in '+-': 123s n = 4 123s 123s 123s AtomType = s[0:n] 123s 123s 123s return AtomType 123s 123s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 123s All recursive calls will set allow_defaults to False 123s Recursion watch: call stack: ['_atom_type.number_in_cell'] 123s Aliases for _atom_type.number_in_cell: [('_atom_type.number_in_cell', ['_atom_type.number_in_cell', '_atom_type_number_in_cell'])] 123s Executing function for _atom_type.number_in_cell: 123s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 123s Function passed variables 'o' 123s names in cat = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site.occupancy', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33', '_atom_site.fract_x_su'} 123s names in cat -> ['_atom_site.fract_x', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33'] 123s _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)'] 123s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.type_symbol'] 123s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 123s Executing function for _atom_site.type_symbol: 123s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 123s Function passed variables 'o1' 123s Function passed variables 'o2' 123s Function passed variables 'o3' 123s Function passed variables 'c1' 123s Function passed variables 'c2' 123s Function passed variables 'c3' 123s Function passed variables 'c4' 123s Function passed variables 'c5' 123s Function passed variables 'c6' 123s Function passed variables 'c7' 123s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.u_iso_or_equiv', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_x'] 123s _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)'] 123s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 123s 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']} 123s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 123s _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'] 123s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity'] 123s 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'])] 123s Executing function for _atom_site.site_symmetry_multiplicity: 123s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 123s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 123s Executing function for _atom_site.fract_xyz: 123s _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)'] 123s _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)'] 123s _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)'] 123s Function passed variables 0.5505 0.6374 0.1605 123s Function passed variables 0.4009 0.5162 0.229 123s Function passed variables 0.2501 0.5707 0.6014 123s Function passed variables 0.417 0.693 0.4954 123s Function passed variables 0.3145 0.6704 0.6425 123s Function passed variables 0.2789 0.7488 0.8378 123s Function passed variables 0.3417 0.8529 0.8859 123s Function passed variables 0.4445 0.8778 0.7425 123s Function passed variables 0.4797 0.7975 0.5487 123s Function passed variables 0.4549 0.6092 0.2873 123s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.u_iso_or_equiv', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_x'] 123s _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)'] 123s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 123s 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']} 123s 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]] 123s Function passed variables [0.5505, 0.6374, 0.1605] 123s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 123s names in cat -> ['_space_group_symop.operation_xyz'] 123s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 123s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 123s Aliases for _space_group_symop.r: [] 123s Executing function for _space_group_symop.r: 123s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 123s Aliases for _space_group_symop.seitz_matrix: [] 123s Executing function for _space_group_symop.seitz_matrix: 123s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 123s Function passed variables '+x,+y,+z' 123s Multiply 1 and 1 123s Multiply 1 and 1 123s Multiply 1 and 1 123s Function passed variables '1/2-x,1/2+y,-z' 123s Multiply 1 and 1 123s Multiply -1 and 1 123s Multiply 1 and 1 123s Multiply 1 and 1 123s Multiply -1 and 1 123s Function passed variables '-x,-y,-z' 123s Multiply -1 and 1 123s Multiply -1 and 1 123s Multiply -1 and 1 123s Function passed variables '1/2+x,1/2-y,+z' 123s Multiply 1 and 1 123s Multiply 1 and 1 123s Multiply 1 and 1 123s Multiply -1 and 1 123s Multiply 1 and 1 123s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 123s _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'] 123s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 123s 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']} 123s 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]]] 123s 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]] 123s 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]] 123s 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]] 123s 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]] 123s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 123s _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'] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s 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']} 123s 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]]] 123s 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] 123s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 123s Aliases for _space_group_symop.t: [] 123s Executing function for _space_group_symop.t: 123s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 123s Function passed variables array([[1., 0., 0., 0.], 123s [0., 1., 0., 0.], 123s [0., 0., 1., 0.], 123s [0., 0., 0., 1.]]) 123s Function passed variables array([[-1. , 0. , 0. , 0.5], 123s [ 0. , 1. , 0. , 0.5], 123s [ 0. , 0. , -1. , 0. ], 123s [ 0. , 0. , 0. , 1. ]]) 123s Function passed variables array([[-1., 0., 0., 0.], 123s [ 0., -1., 0., 0.], 123s [ 0., 0., -1., 0.], 123s [ 0., 0., 0., 1.]]) 123s Function passed variables array([[ 1. , 0. , 0. , 0.5], 123s [ 0. , -1. , 0. , 0.5], 123s [ 0. , 0. , 1. , 0. ], 123s [ 0. , 0. , 0. , 1. ]]) 123s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 123s _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'] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s 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']} 123s 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]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 123s Aliases for _space_group.multiplicity: [] 123s Executing function for _space_group.multiplicity: 123s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 123s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 123s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 123s Set _space_group.multiplicity to derived value 4 123s Function passed variables [0.4009, 0.5162, 0.229] 123s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 123s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 123s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group.multiplicity: is_value True provide_value True value 4 123s Function passed variables [0.2501, 0.5707, 0.6014] 123s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 123s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 123s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group.multiplicity: is_value True provide_value True value 4 123s Function passed variables [0.417, 0.693, 0.4954] 123s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 123s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 123s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group.multiplicity: is_value True provide_value True value 4 123s Function passed variables [0.3145, 0.6704, 0.6425] 123s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 123s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 123s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group.multiplicity: is_value True provide_value True value 4 123s Function passed variables [0.2789, 0.7488, 0.8378] 123s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 123s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 123s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group.multiplicity: is_value True provide_value True value 4 123s Function passed variables [0.3417, 0.8529, 0.8859] 123s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 123s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 123s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group.multiplicity: is_value True provide_value True value 4 123s Function passed variables [0.4445, 0.8778, 0.7425] 123s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 123s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 123s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group.multiplicity: is_value True provide_value True value 4 123s Function passed variables [0.4797, 0.7975, 0.5487] 123s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 123s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 123s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[ 1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group.multiplicity: is_value True provide_value True value 4 123s Function passed variables [0.4549, 0.6092, 0.2873] 123s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 123s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 123s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[1., 0., 0.], 123s [0., 1., 0.], 123s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., 1., 0.], 123s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 123s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 123s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 123s Multiply array([[-1., 0., 0.], 123s [ 0., -1., 0.], 123s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 124s Multiply array([[ 1., 0., 0.], 124s [ 0., -1., 0.], 124s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 124s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 124s _space_group.multiplicity: is_value True provide_value True value 4 124s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.u_iso_or_equiv', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.label', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_x'] 124s _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)'] 124s _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] 124s 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']} 124s 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] 124s Multiply 1.0 and 4.0 124s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 124s _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'] 124s _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] 124s Multiply 1.0 and 4.0 124s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 124s _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'] 124s _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] 124s Multiply 1.0 and 4.0 124s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 124s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 124s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 124s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 124s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 124s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 124s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 124s Function passed variables 'c' 124s names in cat = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site.occupancy', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33', '_atom_site.fract_x_su'} 124s names in cat -> ['_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33'] 124s _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] 124s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 124s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 124s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 124s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 124s _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'] 124s _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] 124s Multiply 1.0 and 4.0 124s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 124s _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'] 124s _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] 124s Multiply 1.0 and 4.0 124s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 125s _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']x 125s _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] 125s Multiply 1.0 and 4.0 125s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 125s _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'] 125s _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] 125s Multiply 1.0 and 4.0 125s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 125s _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'] 125s _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] 125s Multiply 1.0 and 4.0 125s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 125s _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'] 125s _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] 125s Multiply 1.0 and 4.0 125s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 125s _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'] 125s _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] 125s Multiply 1.0 and 4.0 125s Function passed variables 'h' 125s names in cat = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site.occupancy', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33', '_atom_site.fract_x_su'} 125s names in cat -> ['_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33'] 125s _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] 125s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 125s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 125s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 125s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 125s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 125s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 125s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 125s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 125s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 125s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 125s Adding _atom_type.number_in_cell, found pre-existing names: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'] 125s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 125s _atom_type.number_in_cell: is_value True provide_value False value [12.0, 28.0, 0.0] 125s Turning [12.0, 28.0, 0.0] into string 125s 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']} 125s Set _atom_type.number_in_cell to derived value [12.0, 28.0, 0.0] 125s Result: [12.0, 28.0, 0.0] Target: ['12', '28', '24'] 125s CIF_CORE3.0.06 is a DDLm dictionary 125s Import mode All applied to following frames 125s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 125s TEMPL_ATTR1.4.08 is a DDLm dictionary 125s Import mode All applied to following frames 125s [] 125s Loopable cats:[] 125s Expansion list:{} 125s Expansion cat/obj values: {} 125s Keys for categories{} 125s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 125s COM_VAL1.4.05 is a DDLm dictionary 125s Import mode All applied to following frames 125s [] 125s Loopable cats:[] 125s Expansion list:{} 125s Expansion cat/obj values: {} 125s Keys for categories{} 125s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 125s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 125s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 125s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 125s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 125s Doing full dictionary initialisation 125s Target id: _refln.d_spacing 125s Target id: _cell.reciprocal_angle_beta 125s Found explicit loop category alias: c for cell 125s Target id: _atom_site.site_symmetry_multiplicity 125s Found explicit loop category alias: a for atom_site 125s Target id: _diffrn_reflns.limit_min 125s Found explicit loop category alias: t for diffrn_reflns 125s Target id: _refine_ls.f_calc_precision 125s Target id: _atom_type_scat.hi_ang_fox_coeffs 125s Found explicit loop category alias: t for atom_type_scat 125s Target id: _exptl_crystal.density_diffrn 125s Target id: _cell.reciprocal_angle_alpha 125s Found explicit loop category alias: c for cell 125s Target id: _atom_sites_cartn_transform.mat_12 125s Target id: _space_group_symop.rt 125s Target id: _atom_sites_cartn_transform.mat_31 125s Target id: _diffrn_standard_refln.hkl 125s Found explicit loop category alias: d for diffrn_standard_refln 125s Target id: _refln.b_calc 125s Target id: _reflns.limit_max 125s Found explicit loop category alias: t for reflns 125s Target id: _atom_sites_cartn_transform.vector 125s Target id: _atom_sites_cartn_transform.mat_11 125s Target id: _cell.orthogonal_matrix 125s Found explicit loop category alias: c for cell 125s Target id: _atom_site.tensor_beta 125s Found explicit loop category alias: a for atom_site 125s Target id: _atom_type_scat.cromer_mann_coeffs 125s Found explicit loop category alias: t for atom_type_scat 125s Target id: _atom_site_aniso.matrix_u 125s Found explicit loop category alias: a for atom_site_aniso 125s Target id: _atom_type_scat.dispersion_real 125s Found explicit loop category alias: q for atom_type_scat 125s Target id: _refln.f_squared_meas_su 125s Target id: _refln.b_meas 125s Target id: _diffrn_reflns_transf_matrix.tij 125s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 125s Target id: _display_colour.rgb 125s Found explicit loop category alias: c for display_colour 125s Target id: _atom_site.type_symbol 125s Target id: _refln.form_factor_table 125s Found explicit loop category alias: r for refln 125s Target id: _refine_ls.r_factor_all 125s Target id: _refine_diff.density_rms 125s Target id: _atom_type.key 125s Target id: _model_site.adp_matrix_beta 125s Found explicit loop category alias: m for model_site 125s Set sub_subject to atom_site 125s Set sub_subject to space_group_symop 125s Target id: _atom_sites_cartn_transform.mat_21 125s Target id: _model_site.radius_bond 125s Found explicit loop category alias: m for model_site 125s Found category used as item tag: subscribing 125s Set sub_subject to atom_type 125s Target id: _cell.reciprocal_vector_b 125s Found explicit loop category alias: c for cell 125s Target id: _cell.convert_uiso_to_uij 125s Found explicit loop category alias: c for cell 125s Target id: _geom_angle.value 125s Found explicit loop category alias: a for geom_angle 125s Found category used as item tag: subscribing 125s Set sub_subject to atom_site 125s Target id: _refln.f_meas_su 125s Target id: _cell.reciprocal_length_a 125s Target id: _cell.metric_tensor 125s Found explicit loop category alias: c for cell 125s Target id: _model_site.type_symbol 125s Target id: _space_group.crystal_system 125s Target id: _model_site.adp_eigen_system 125s Target id: _diffrn_orient_refln.hkl 125s Found explicit loop category alias: a for diffrn_orient_refln 125s Target id: _atom_site.cartn_xyz 125s Found explicit loop category alias: a for atom_site 125s Target id: _atom_site_aniso.type_symbol 125s Target id: _model_site.cartn_xyz 125s Found explicit loop category alias: m for model_site 125s Target id: _cell.vector_a 125s Target id: _geom_hbond.angle_dha 125s Found explicit loop category alias: a for geom_hbond 125s Found category used as item tag: subscribing 125s Set sub_subject to atom_site 125s Target id: _refln.phase_calc 125s Target id: _atom_type.number_in_cell 125s Found explicit loop category alias: t for atom_type 125s Target id: _refln.f_complex 125s Found explicit loop category alias: r for refln 125s Found category used as item tag: subscribing 125s Set sub_subject to atom_type_scat 125s Target id: _space_group.multiplicity 125s Target id: model_site 125s Found category used as item tag: subscribing 125s Set sub_subject to atom_type 125s Found category used as item tag: subscribing 125s Set sub_subject to atom_type 125s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 125s atomlist = list() 125s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 125s print('names in cat = %s' % repr(__pyallitems)) 125s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 125s print('names in cat -> %s' % repr(__pycitems)) 125s if len(__pycitems)==0: 125s __pydummy = ciffile['_atom_site.label'] 125s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 125s print('After category creation, names in cat ->' + repr(__pycitems)) 125s 125s __loop_range1 = range(len(ciffile[__pycitems[0]])) 125s for __pi1 in __loop_range1: 125s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 125s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 125s 125s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 125s 125s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 125s 125s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 125s 125s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 125s 125s 125s molelist = list() 125s dmin = ciffile['_geom.bond_distance_min'] 125s m = 0 125s n = 0 125s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 125s if m1!=0: 125s continue 125s 125s m = drel_runtime.aug_add(m,1) 125s 125s n = drel_runtime.aug_add(n,1) 125s 125s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 125s 125s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 125s 125s while True: 125s connect = "no" 125s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 125s if m2!=m: 125s continue 125s 125s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 125s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 125s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 125s print('names in cat = %s' % repr(__pyallitems)) 125s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 125s print('names in cat -> %s' % repr(__pycitems)) 125s if len(__pycitems)==0: 125s __pydummy = ciffile['_space_group_symop.id'] 125s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 125s print('After category creation, names in cat ->' + repr(__pycitems)) 125s 125s __loop_range2 = range(len(ciffile[__pycitems[0]])) 125s for ns in __loop_range2: 125s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 125s bxyz,tran = Closest( axyz,a2,ciffile) 125s 125s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 125s 125s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 125s 125s if d>dmin and d %s' % repr(__pycitems)) 125s if len(__pycitems)==0: 125s __pydummy = ciffile['_model_site.label'] 125s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 125s print('After category creation, names in cat ->' + repr(__pycitems)) 125s 125s __loop_range1 = range(len(ciffile[__pycitems[0]])) 125s for i in __loop_range1: 125s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 125s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 125s print('names in cat = %s' % repr(__pyallitems)) 125s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 125s print('names in cat -> %s' % repr(__pycitems)) 125s if len(__pycitems)==0: 125s __pydummy = ciffile['_model_site.label'] 125s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 125s print('After category creation, names in cat ->' + repr(__pycitems)) 125s 125s __loop_range2 = range(len(ciffile[__pycitems[0]])) 125s for j in __loop_range2: 125s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 125s continue 125s 125s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 125s 125s d1 = numpy.linalg.norm( v1) 125s 125s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 125s continue 125s 125s 125s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 125s 125s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 125s print('names in cat = %s' % repr(__pyallitems)) 125s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 125s print('names in cat -> %s' % repr(__pycitems)) 125s if len(__pycitems)==0: 125s __pydummy = ciffile['_model_site.label'] 125s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 125s print('After category creation, names in cat ->' + repr(__pycitems)) 125s 125s __loop_range3 = range(len(ciffile[__pycitems[0]])) 125s __loop_range3 = [a for a in __loop_range3 if a > j] 125s for k in __loop_range3: 125s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 125s continue 125s 125s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 125s 125s d2 = numpy.linalg.norm( v2) 125s 125s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 125s continue 125s 125s 125s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 125s 125s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 125s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 125s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 125s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 125s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 125s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 125s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 125s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 125s 125s 125s 125s 125s 125s 125s 125s 125s Target id: _space_group_symop.r 125s Target id: _atom_site.fract_xyz 125s Found explicit loop category alias: a for atom_site 125s Target id: _refln.hkl 125s Found explicit loop category alias: r for refln 125s Target id: _cell.reciprocal_length_b 125s Target id: _model_site.fract_xyz 125s Found explicit loop category alias: m for model_site 125s Found category used as item tag: subscribing 125s Set sub_subject to atom_site 125s Target id: _cell.reciprocal_length_c 125s Target id: _cell.reciprocal_orthogonal_matrix 125s Target id: _cell.reciprocal_metric_tensor 125s Found explicit loop category alias: c for cell 125s Target id: _cell.vector_c 125s Target id: _refln.sin_theta_over_lambda 125s Found explicit loop category alias: r for refln 125s Target id: _cell.reciprocal_vector_c 125s Found explicit loop category alias: c for cell 125s Target id: _atom_sites_cartn_transform.mat_23 125s Target id: _space_group_symop.seitz_matrix 125s Target id: _atom_sites_cartn_transform.matrix 125s Target id: _cell.vector_b 125s Target id: _exptl_crystal.colour 125s Target id: _geom_hbond.distance_da 125s Found explicit loop category alias: g for geom_hbond 125s Found category used as item tag: subscribing 125s Set sub_subject to atom_site 125s Found category used as item tag: subscribing 125s Set sub_subject to atom_site 125s Target id: _atom_type.radius_contact 125s Target id: _refine_diff.density_max 125s Target id: geom_bond 125s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 125s dmin = ciffile['_geom.bond_distance_min'] 125s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 125s print('names in cat = %s' % repr(__pyallitems)) 125s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 125s print('names in cat -> %s' % repr(__pycitems)) 125s if len(__pycitems)==0: 125s __pydummy = ciffile['_model_site.label'] 125s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 125s print('After category creation, names in cat ->' + repr(__pycitems)) 125s 125s __loop_range1 = range(len(ciffile[__pycitems[0]])) 125s for i in __loop_range1: 125s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 125s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 125s print('names in cat = %s' % repr(__pyallitems)) 125s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 125s print('names in cat -> %s' % repr(__pycitems)) 125s if len(__pycitems)==0: 125s __pydummy = ciffile['_model_site.label'] 125s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 125s print('After category creation, names in cat ->' + repr(__pycitems)) 125s 125s __loop_range2 = range(len(ciffile[__pycitems[0]])) 125s for j in __loop_range2: 125s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 125s continue 125s 125s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 125s 125s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 125s continue 125s 125s 125s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 125s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 125s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 125s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 125s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 125s 125s 125s 125s 125s 125s 125s Target id: _diffrn_refln.hkl 125s Found explicit loop category alias: a for diffrn_refln 125s Target id: _cell.atomic_mass 125s Target id: _atom_type_scat.dispersion_imag 125s Found explicit loop category alias: q for atom_type_scat 125s Target id: _atom_sites_cartn_transform.mat_22 125s Target id: _geom_hbond.distance_ha 125s Found explicit loop category alias: g for geom_hbond 125s Found category used as item tag: subscribing 125s Set sub_subject to atom_site 125s Found category used as item tag: subscribing 125s Set sub_subject to atom_site 125s Target id: _reflns_shell.d_res_limits 125s Found explicit loop category alias: s for reflns_shell 125s Target id: _cell.convert_uij_to_betaij 125s Found explicit loop category alias: c for cell 125s Target id: _cell.reciprocal_angle_gamma 125s Found explicit loop category alias: c for cell 125s Target id: _refln.f_squared_calc 125s Target id: _refln.f_squared_meas 125s Target id: _refln.a_calc 125s Target id: _space_group_symop.t 125s Target id: _cell.volume 125s Found explicit loop category alias: c for cell 125s Target id: _atom_sites_fract_transform.matrix 125s Found explicit loop category alias: a for atom_sites_fract_transform 125s Target id: _refine_diff.density_min 125s Target id: _model_site.radius_contact 125s Found explicit loop category alias: m for model_site 125s Found category used as item tag: subscribing 125s Set sub_subject to atom_type 125s Target id: _atom_sites_cartn_transform.mat_32 125s Target id: _reflns.limit_min 125s Found explicit loop category alias: t for reflns 125s Target id: atom_type 125s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 125s typelist = list() 125s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 125s print('names in cat = %s' % repr(__pyallitems)) 125s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 125s print('names in cat -> %s' % repr(__pycitems)) 125s if len(__pycitems)==0: 125s __pydummy = ciffile['_atom_site.label'] 125s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 125s print('After category creation, names in cat ->' + repr(__pycitems)) 125s 125s __loop_range1 = range(len(ciffile[__pycitems[0]])) 125s for __pi1 in __loop_range1: 125s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 125s if type not in typelist: 125s typelist = drel_runtime.aug_append(typelist,type) 125s 125s 125s 125s for type in copy(typelist): 125s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 125s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 125s 125s 125s 125s Target id: _geom_contact.distance 125s Found explicit loop category alias: c for geom_contact 125s Found category used as item tag: subscribing 125s Set sub_subject to atom_site 125s Target id: _exptl_crystal.f_000 125s Target id: _atom_type_scat.dispersion 125s Found explicit loop category alias: s for atom_type_scat 125s Target id: geom_torsion 125s Syntax error at position 1410, line 53205 token =, value = 125s Surrounding text: .atom_site_label_1 = m1.label 125s .atom_site_label_2 *= m2.label 125s .atom_site_label_3 = m3.label 125s 125s Syntax error in method for geom_torsion; leaving as is 125s ("", 'SyntaxError()') 125s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 125s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 125s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 125s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 125s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 125s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 125s tok = call_errorfunc(self.errorfunc, errtoken, self) 125s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 125s r = errorfunc(token) 125s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 125s raise SyntaxError 125s None 125s Target id: _diffrn_reflns.limit_max 125s Found explicit loop category alias: t for diffrn_reflns 125s Target id: _atom_sites_cartn_transform.mat_13 125s Target id: _geom_bond.distance 125s Found explicit loop category alias: b for geom_bond 125s Found category used as item tag: subscribing 125s Set sub_subject to atom_site 125s Target id: _atom_site_aniso.matrix_b 125s Found explicit loop category alias: a for atom_site_aniso 125s Target id: _space_group_symop.id 125s Target id: _refln.f_meas 125s Target id: _cell_measurement_refln.hkl 125s Found explicit loop category alias: c for cell_measurement_refln 125s Target id: _geom_hbond.distance_dh 125s Found explicit loop category alias: g for geom_hbond 125s Found category used as item tag: subscribing 125s Set sub_subject to atom_site 125s Found category used as item tag: subscribing 125s Set sub_subject to atom_site 125s Target id: _exptl_crystal_face.hkl 125s Found explicit loop category alias: f for exptl_crystal_face 125s Target id: _atom_sites_fract_transform.vector 125s Found explicit loop category alias: t for atom_sites_fract_transform 125s Target id: _diffrn_orient_matrix.ubij 125s Found explicit loop category alias: o for diffrn_orient_matrix 125s Target id: _refln.intensity_calc 125s Target id: geom_contact 125s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 125s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 125s print('names in cat = %s' % repr(__pyallitems)) 125s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 125s print('names in cat -> %s' % repr(__pycitems)) 125s if len(__pycitems)==0: 125s __pydummy = ciffile['_model_site.label'] 125s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 125s print('After category creation, names in cat ->' + repr(__pycitems)) 125s 125s __loop_range1 = range(len(ciffile[__pycitems[0]])) 125s for __pi1 in __loop_range1: 125s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 125s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 125s 125s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 125s print('names in cat = %s' % repr(__pyallitems)) 125s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 125s print('names in cat -> %s' % repr(__pycitems)) 125s if len(__pycitems)==0: 125s __pydummy = ciffile['_model_site.label'] 125s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 125s print('After category creation, names in cat ->' + repr(__pycitems)) 125s 125s __loop_range2 = range(len(ciffile[__pycitems[0]])) 125s for __pi2 in __loop_range2: 125s if ciffile["_model_site.symop"][__pi2]!='1_555': 125s continue 125s 125s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 125s 125s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 125s 125s label = ciffile["_model_site.label"][__pi2] 125s 125s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 125s print('names in cat = %s' % repr(__pyallitems)) 125s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 125s print('names in cat -> %s' % repr(__pycitems)) 125s if len(__pycitems)==0: 125s __pydummy = ciffile['_space_group_symop.id'] 125s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 125s print('After category creation, names in cat ->' + repr(__pycitems)) 125s 125s __loop_range3 = range(len(ciffile[__pycitems[0]])) 125s for ns in __loop_range3: 125s 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]) 125s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 125s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 125s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 125s tran = list( StarList([i,j,k])) 125s bxyz = drel_runtime.drel_add(axyz,tran) 125s 125s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 125s 125s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 125s 125s if dradc: 125s continue 125s 125s 125s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 125s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 125s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 125s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 125s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 125s 125s 125s 125s 125s 125s 125s 125s 125s 125s 125s 125s 125s Target id: _atom_sites_cartn_transform.mat_33 125s 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 }"] 125s 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 }'] 125s 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 }"] 125s 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 }"] 125s 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 }'] 125s 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 }'] 125s 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 }"] 125s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 125s def SymLat (s,ciffile): 125s if s[0]==' ': 125s v = StarList([5,5,5]) 125s 125s else: 125s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 125s 125s SymLat = numpy.subtract(v,5) 125s 125s 125s return SymLat 125s 125s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 125s def SeitzFromJones (j,ciffile): 125s joneschrs = "123456xyz/,+- " 125s 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') 125s 125s axis = 0 125s 125s sign = 1 125s 125s inum = 0 125s 125s for i in range(0,numpy.subtract(len( j),1)+1,1): 125s c = j[i] 125s if c not in joneschrs: 125s print( 'illegal char in symmetry xyz') 125s 125s 125s if c==' ': 125s continue 125s 125s 125s if c==',': 125s axis = drel_runtime.aug_add(axis,1) 125s inum = 0 125s 125s sign = 1 125s 125s 125s elif c=='+': 125s sign = drel_runtime.drel_dot(+1,1) 125s 125s elif c=='-': 125s sign = drel_runtime.drel_dot(-1,1) 125s 125s elif c=='x': 125s s[axis,0] = sign 125s 125s elif c=='y': 125s s[axis,1] = sign 125s 125s elif c=='z': 125s s[axis,2] = sign 125s 125s else: 125s if inum==0: 125s m = int( c) 125s 125s if inum==1 and c!='/': 125s print( 'illegal num in symmetry xyz') 125s 125s 125s if inum==2: 125s n = int( c) 125s if n==5: 125s print( 'illegal translation in symmetry xyz') 125s 125s 125s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 125s 125s sign = 1 125s 125s 125s 125s inum = drel_runtime.aug_add(inum,1) 125s 125s 125s 125s 125s 125s SeitzFromJones = s 125s 125s 125s return SeitzFromJones 125s 125s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 125s def Symop (n,t,ciffile): 125s d = drel_runtime.drel_add(t,5) 125s 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])) 125s 125s 125s return Symop 125s 125s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 125s def SymKey (s,ciffile): 125s if s=='.': 125s n = 1 125s 125s else: 125s n = int( s[0]) 125s 125s SymKey = n 125s 125s 125s return SymKey 125s 125s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 125s def Closest (v,w,ciffile): 125s d = numpy.subtract(v,w) 125s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 125s 125s Closest = list( [drel_runtime.drel_add(v,t),t]) 125s 125s 125s return Closest 125s 125s Set sub_subject to space_group_symop 125s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 125s def SymEquiv (c,x,ciffile): 125s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 125s 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)) 125s 125s 125s return SymEquiv 125s 125s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 125s def AtomType (s,ciffile): 125s m = len( s) 125s n = 1 125s 125s if m>1 and s[1] not in '0123456789': 125s n = 2 125s 125s 125s if m>2 and s[2] in '+-': 125s n = 3 125s 125s 125s if m>3 and s[3] in '+-': 125s n = 4 125s 125s 125s AtomType = s[0:n] 125s 125s 125s return AtomType 125s 125s _refln.F_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 125s All recursive calls will set allow_defaults to False 125s Recursion watch: call stack: ['_refln.F_calc'] 125s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 125s Executing function for _refln.f_calc: 125s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 125s Aliases for _refln.f_complex: [] 125s Executing function for _refln.f_complex: 125s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 125s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 125s Executing function for _refln.hkl: 125s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 125s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 125s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 125s Function passed variables 0 0 3 125s Function passed variables 0 1 1 125s Function passed variables 1 1 1 125s Adding _refln.hkl, found pre-existing names: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas'] 125s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 125s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 125s 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']} 125s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 125s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 125s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 125s Executing function for _refln.form_factor_table: 125s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 125s 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'])] 125s Executing function for _refln.sin_theta_over_lambda: 125s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 125s Function passed variables array([0, 0, 3]) 125s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 125s Aliases for _cell.reciprocal_metric_tensor: [] 125s Executing function for _cell.reciprocal_metric_tensor: 125s 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'] 125s Aliases for _cell.reciprocal_vector_a: [] 125s Executing function for _cell.reciprocal_vector_a: 125s 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'] 125s Aliases for _cell.vector_b: [] 125s Executing function for _cell.vector_b: 125s 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'] 125s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 125s Executing function for _cell.orthogonal_matrix: 125s _cell.length_a: is_value False provide_value True value '11.520(12)' 125s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 125s Multiply 11.52 and 0.9998942911478927 125s 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'] 125s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 125s Executing function for _cell.reciprocal_angle_gamma: 125s _cell.angle_alpha: is_value False provide_value True value '90.00000' 125s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 125s Multiply 6.123233995736766e-17 and -0.014539825647274367 125s _cell.angle_gamma: is_value False provide_value True value '90.00000' 125s _cell.angle_alpha: is_value False provide_value True value '90.00000' 125s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 125s Multiply 1.0 and 0.9998942911478927 125s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 125s Multiply 11.518782234023725 and 1.0 125s _cell.length_a: is_value False provide_value True value '11.520(12)' 125s Multiply -1 and 11.52 125s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 125s Multiply -11.52 and 0.9998942911478927 125s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 125s Multiply -11.518782234023725 and -1.6081226496766364e-16 125s _cell.length_b: is_value False provide_value True value '11.210(11)' 125s _cell.angle_alpha: is_value False provide_value True value '90.00000' 125s Multiply 11.21 and 1.0 125s _cell.length_a: is_value False provide_value True value '11.520(12)' 125s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 125s Multiply 11.52 and -0.014539825647274367 125s _cell.length_b: is_value False provide_value True value '11.210(11)' 125s _cell.angle_alpha: is_value False provide_value True value '90.00000' 125s Multiply 11.21 and 6.123233995736766e-17 125s _cell.length_c: is_value False provide_value True value '4.920(5)' 125s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 125s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 125s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 125s 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'] 125s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 125s Executing function for _cell.vector_c: 125s _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]] 125s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 125s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 125s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 125s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 125s _cell.volume: is_value False provide_value True value '635.3' 125s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 125s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 125s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 125s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 125s 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'] 125s Aliases for _cell.reciprocal_vector_b: [] 125s Executing function for _cell.reciprocal_vector_b: 125s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 125s 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'] 125s Aliases for _cell.vector_a: [] 125s Executing function for _cell.vector_a: 125s _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]] 125s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 125s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 125s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 125s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 125s _cell.volume: is_value False provide_value True value '635.3' 125s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 125s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 125s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 125s 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'] 125s Aliases for _cell.reciprocal_vector_c: [] 125s Executing function for _cell.reciprocal_vector_c: 125s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 125s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 125s _cell.volume: is_value False provide_value True value '635.3' 125s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 125s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 125s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 125s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 125s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 125s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 125s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 125s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 125s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 125s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 125s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 125s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 125s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 125s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 125s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 125s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 125s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 125s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 125s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 125s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 125s Set _cell.reciprocal_metric_tensor to derived value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 125s Multiply array([0, 0, 3]) and [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 125s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 125s Function passed variables array([0, 1, 1]) 125s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 125s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 125s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 125s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 125s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 125s Function passed variables array([1, 1, 1]) 125s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.04131982492295893]] 125s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 125s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 125s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 125s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 125s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.index_h', '_refln.index_k', '_refln.hkl', '_refln.index_l', '_refln.f_meas'] 125s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 125s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 125s 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']} 125s Set _refln.sin_theta_over_lambda to derived value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 125s Function passed variables 0.3049091767668818 125s names in cat = {'_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.length_neutron', '_atom_type.analytical_mass_percent', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_source', '_atom_type.key', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.electron_count', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_mo', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag_cu', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.oxidation_number', '_atom_type.element_symbol', '_atom_type.atomic_number', '_atom_type.radius_contact'} 125s names in cat -> ['_atom_type_scat.source', '_atom_type_scat.dispersion_imag', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_real', '_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.oxidation_number'] 125s _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'] 125s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 125s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 125s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 125s Derivation of _diffrn_radiation.probe failed, None returned 125s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 125s Derivation of _refln.form_factor_table failed, None returned 125s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 125s Derivation of _refln.f_complex failed, None returned 125s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 125s All recursive calls will set allow_defaults to True 125s Recursion watch: call stack: ['_refln.F_calc'] 125s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 125s Executing function for _refln.f_calc: 125s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 125s Aliases for _refln.f_complex: [] 125s Executing function for _refln.f_complex: 125s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 125s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 125s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 125s Executing function for _refln.form_factor_table: 125s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 125s Function passed variables 0.3049091767668818 125s names in cat = {'_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.length_neutron', '_atom_type.analytical_mass_percent', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_source', '_atom_type.key', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.electron_count', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_mo', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag_cu', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.oxidation_number', '_atom_type.element_symbol', '_atom_type.atomic_number', '_atom_type.radius_contact'} 125s names in cat -> ['_atom_type_scat.source', '_atom_type_scat.dispersion_imag', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_real', '_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.oxidation_number'] 125s _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'] 125s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 125s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 125s Set _diffrn_radiation.probe to derived value 'x-ray' 125s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 125s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 125s Executing function for _atom_type_scat.cromer_mann_coeffs: 125s 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'] 125s Aliases for _atom_type_scat.cromer_mann_c: [] 125s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 125s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 125s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'] 125s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 125s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 125s 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']} 125s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 125s 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'] 125s Aliases for _atom_type_scat.cromer_mann_a1: [] 125s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 125s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 125s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'] 125s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 125s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 125s 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']} 125s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 125s 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'] 125s Aliases for _atom_type_scat.cromer_mann_b1: [] 125s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 125s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 125s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'] 125s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 125s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s 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']} 126s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 126s 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'] 126s Aliases for _atom_type_scat.cromer_mann_a2: [] 126s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 126s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'] 126s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s 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']} 126s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 126s 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'] 126s Aliases for _atom_type_scat.cromer_mann_b2: [] 126s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 126s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 126s Turning [2.2868, 1.02, 0.322912] into string 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s 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']} 126s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 126s 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'] 126s Aliases for _atom_type_scat.cromer_mann_a3: [] 126s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 126s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 126s Turning [2.2868, 1.02, 0.322912] into string 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s 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']} 126s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 126s 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'] 126s Aliases for _atom_type_scat.cromer_mann_b3: [] 126s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 126s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a3'] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 126s Turning [2.2868, 1.02, 0.322912] into string 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s 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']} 126s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 126s 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'] 126s Aliases for _atom_type_scat.cromer_mann_a4: [] 126s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 126s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3'] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 126s Turning [2.2868, 1.02, 0.322912] into string 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s 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']} 126s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 126s 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'] 126s Aliases for _atom_type_scat.cromer_mann_b4: [] 126s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 126s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3'] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 126s Turning [2.2868, 1.02, 0.322912] into string 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s 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']} 126s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 126s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 126s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 126s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 126s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3'] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 126s Turning [2.2868, 1.02, 0.322912] into string 126s _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]] 126s 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']} 126s 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]] 126s Multiply -1 and 13.2771 126s Multiply -13.2771 and 0.3049091767668818 126s Multiply -4.048309630851566 and 0.3049091767668818 126s Multiply 3.0485 and 0.2910189898159272 126s Multiply -1 and 5.7011 126s Multiply -5.7011 and 0.3049091767668818 126s Multiply -1.7383177076656697 and 0.3049091767668818 126s Multiply 2.2868 and 0.5885878879015392 126s Multiply -1 and 0.3239 126s Multiply -0.3239 and 0.3049091767668818 126s Multiply -0.09876008235479301 and 0.3049091767668818 126s Multiply 1.5463 and 0.9703360197013864 126s Multiply -1 and 32.9089 126s Multiply -32.9089 and 0.3049091767668818 126s Multiply -10.034225607303636 and 0.3049091767668818 126s Multiply 0.867 and 0.04690985632547547 126s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 126s _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]] 126s Multiply -1 and 20.8439 126s Multiply -20.8439 and 0.3049091767668818 126s Multiply -6.355496389611208 and 0.3049091767668818 126s Multiply 2.31 and 0.14401336487207397 126s Multiply -1 and 10.2075 126s Multiply -10.2075 and 0.3049091767668818 126s Multiply -3.1123604218479457 and 0.3049091767668818 126s Multiply 1.02 and 0.3871328922666994 126s Multiply -1 and 0.5687 126s Multiply -0.5687 and 0.3049091767668818 126s Multiply -0.17340184882732568 and 0.3049091767668818 126s Multiply 1.5886 and 0.9485015883890924 126s Multiply -1 and 51.6512 126s Multiply -51.6512 and 0.3049091767668818 126s Multiply -15.748924871021565 and 0.3049091767668818 126s Multiply 0.865 and 0.008213372031351644 126s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 126s _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]] 126s Multiply -1 and 10.5109 126s Multiply -10.5109 and 0.3049091767668818 126s Multiply -3.204869866079018 and 0.3049091767668818 126s Multiply 0.493002 and 0.3763656132000126 126s Multiply -1 and 26.1257 126s Multiply -26.1257 and 0.3049091767668818 126s Multiply -7.965965679458523 and 0.3049091767668818 126s Multiply 0.322912 and 0.08813407561264751 126s Multiply -1 and 3.14236 126s Multiply -3.14236 and 0.3049091767668818 126s Multiply -0.9581344007051786 and 0.3049091767668818 126s Multiply 0.140191 and 0.746661030437359 126s Multiply -1 and 57.7997 126s Multiply -57.7997 and 0.3049091767668818 126s Multiply -17.62365894437274 and 0.3049091767668818 126s Multiply 0.04081 and 0.004637335421289799 126s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s Function passed variables 0.11099266814183356 126s names in cat = {'_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.length_neutron', '_atom_type.analytical_mass_percent', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_source', '_atom_type.key', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.electron_count', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_mo', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag_cu', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.oxidation_number', '_atom_type.element_symbol', '_atom_type.atomic_number', '_atom_type.radius_contact'} 126s names in cat -> ['_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_real', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.oxidation_number'] 126s _atom_type_scat.Cromer_Mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 126s _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]] 126s Multiply -1 and 13.2771 126s Multiply -13.2771 and 0.11099266814183356 126s Multiply -1.4736607541859386 and 0.11099266814183356 126s Multiply 3.0485 and 0.8491108472655889 126s Multiply -1 and 5.7011 126s Multiply -5.7011 and 0.11099266814183356 126s Multiply -0.6327803003434074 and 0.11099266814183356 126s Multiply 2.2868 and 0.9321756896230838 126s Multiply -1 and 0.3239 126s Multiply -0.3239 and 0.11099266814183356 126s Multiply -0.035950525211139894 and 0.11099266814183356 126s Multiply 1.5463 and 0.9960177057338953 126s Multiply -1 and 32.9089 126s Multiply -32.9089 and 0.11099266814183356 126s Multiply -3.652646616612787 and 0.11099266814183356 126s Multiply 0.867 and 0.6666987436723895 126s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 126s _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]] 126s Multiply -1 and 20.8439 126s Multiply -20.8439 and 0.11099266814183356 126s Multiply -2.3135200754815646 and 0.11099266814183356 126s Multiply 2.31 and 0.7735354603668174 126s Multiply -1 and 10.2075 126s Multiply -10.2075 and 0.11099266814183356 126s Multiply -1.132957660057766 and 0.11099266814183356 126s Multiply 1.02 and 0.8818352837078964 126s Multiply -1 and 0.5687 126s Multiply -0.5687 and 0.11099266814183356 126s Multiply -0.06312153037226075 and 0.11099266814183356 126s Multiply 1.5886 and 0.9930184579202513 126s Multiply -1 and 51.6512 126s Multiply -51.6512 and 0.11099266814183356 126s Multiply -5.732904500727474 and 0.11099266814183356 126s Multiply 0.865 and 0.5292415332474728 126s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 126s _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]] 126s Multiply -1 and 10.5109 126s Multiply -10.5109 and 0.11099266814183356 126s Multiply -1.1666328355719984 and 0.11099266814183356 126s Multiply 0.493002 and 0.8785454022227172 126s Multiply -1 and 26.1257 126s Multiply -26.1257 and 0.11099266814183356 126s Multiply -2.899761150073101 and 0.11099266814183356 126s Multiply 0.322912 and 0.7248052890535748 126s Multiply -1 and 3.14236 126s Multiply -3.14236 and 0.11099266814183356 126s Multiply -0.3487789206621721 and 0.11099266814183356 126s Multiply 0.140191 and 0.9620278265607721 126s Multiply -1 and 57.7997 126s Multiply -57.7997 and 0.11099266814183356 126s Multiply -6.415342920797538 and 0.11099266814183356 126s Multiply 0.04081 and 0.49063440175116685 126s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s Function passed variables 0.11971570659257973 126s names in cat = {'_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.display_colour', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.length_neutron', '_atom_type.analytical_mass_percent', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion_source', '_atom_type.key', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.electron_count', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_mo', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag_cu', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.radius_bond', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.oxidation_number', '_atom_type.element_symbol', '_atom_type.atomic_number', '_atom_type.radius_contact'} 126s names in cat -> ['_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_real', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_b3', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type.oxidation_number'] 126s _atom_type_scat.Cromer_Mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 126s _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]] 126s Multiply -1 and 13.2771 126s Multiply -13.2771 and 0.11971570659257973 126s Multiply -1.5894774080003404 and 0.11971570659257973 126s Multiply 3.0485 and 0.8267231443789187 126s Multiply -1 and 5.7011 126s Multiply -5.7011 and 0.11971570659257973 126s Multiply -0.6825112148549564 and 0.11971570659257973 126s Multiply 2.2868 and 0.9215416430914565 126s Multiply -1 and 0.3239 126s Multiply -0.3239 and 0.11971570659257973 126s Multiply -0.038775917365336574 and 0.11971570659257973 126s Multiply 1.5463 and 0.9953686714839597 126s Multiply -1 and 32.9089 126s Multiply -32.9089 and 0.11971570659257973 126s Multiply -3.9397122166845473 and 0.11971570659257973 126s Multiply 0.867 and 0.6239747152965283 126s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 126s _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]] 126s Multiply -1 and 20.8439 126s Multiply -20.8439 and 0.11971570659257973 126s Multiply -2.495342216645073 and 0.11971570659257973 126s Multiply 2.31 and 0.7417584286682923 126s Multiply -1 and 10.2075 126s Multiply -10.2075 and 0.11971570659257973 126s Multiply -1.2219980750437576 and 0.11971570659257973 126s Multiply 1.02 and 0.8639050923674326 126s Multiply -1 and 0.5687 126s Multiply -0.5687 and 0.11971570659257973 126s Multiply -0.06808232233920009 and 0.11971570659257973 126s Multiply 1.5886 and 0.9918826021322389 126s Multiply -1 and 51.6512 126s Multiply -51.6512 and 0.11971570659257973 126s Multiply -6.183459904354654 and 0.11971570659257973 126s Multiply 0.865 and 0.4769911834315143 126s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 126s _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]] 126s Multiply -1 and 10.5109 126s Multiply -10.5109 and 0.11971570659257973 126s Multiply -1.258319820423946 and 0.11971570659257973 126s Multiply 0.493002 and 0.8601567435315477 126s Multiply -1 and 26.1257 126s Multiply -26.1257 and 0.11971570659257973 126s Multiply -3.12765663572576 and 0.11971570659257973 126s Multiply 0.322912 and 0.6876814038335245 126s Multiply -1 and 3.14236 126s Multiply -3.14236 and 0.11971570659257973 126s Multiply -0.3761898477682588 and 0.11971570659257973 126s Multiply 0.140191 and 0.9559632257698577 126s Multiply -1 and 57.7997 126s Multiply -57.7997 and 0.11971570659257973 126s Multiply -6.919531926339131 and 0.11971570659257973 126s Multiply 0.04081 and 0.43675772011205416 126s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s Adding _refln.form_factor_table, found pre-existing names: ['_refln.index_h', '_refln.index_k', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.index_l', '_refln.f_meas'] 126s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 126s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 126s 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']} 126s Set _refln.form_factor_table to derived value [{'o': np.float64(4.025055605205535), 'c': np.float64(2.4570406130885556), 'h': np.float64(0.3219109568396505)}, {'o': np.float64(7.089183774059499), 'c': np.float64(4.937241951340578), 'h': np.float64(0.8251013988543182)}, {'o': np.float64(6.958571589938414), 'c': np.float64(4.798547239854071), 'h': np.float64(0.8009990954909061)}] 126s Function passed variables array([0, 0, 3]) {'o': np.float64(4.025055605205535), 'c': np.float64(2.4570406130885556), 'h': np.float64(0.3219109568396505)} 126s names in cat = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site.occupancy', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33', '_atom_site.fract_x_su'} 126s names in cat -> ['_atom_site.fract_x', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33'] 126s _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)'] 126s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 126s 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'])] 126s Executing function for _atom_site.site_symmetry_multiplicity: 126s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 126s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 126s Executing function for _atom_site.fract_xyz: 126s _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)'] 126s _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)'] 126s _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)'] 126s Function passed variables 0.5505 0.6374 0.1605 126s Function passed variables 0.4009 0.5162 0.229 126s Function passed variables 0.2501 0.5707 0.6014 126s Function passed variables 0.417 0.693 0.4954 126s Function passed variables 0.3145 0.6704 0.6425 126s Function passed variables 0.2789 0.7488 0.8378 126s Function passed variables 0.3417 0.8529 0.8859 126s Function passed variables 0.4445 0.8778 0.7425 126s Function passed variables 0.4797 0.7975 0.5487 126s Function passed variables 0.4549 0.6092 0.2873 126s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.u_iso_or_equiv', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_x'] 126s _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)'] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s 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']} 126s 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]] 126s Function passed variables [0.5505, 0.6374, 0.1605] 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 126s Aliases for _space_group_symop.r: [] 126s Executing function for _space_group_symop.r: 126s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 126s Aliases for _space_group_symop.seitz_matrix: [] 126s Executing function for _space_group_symop.seitz_matrix: 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Function passed variables '+x,+y,+z' 126s Multiply 1 and 1 126s Multiply 1 and 1 126s Multiply 1 and 1 126s Function passed variables '1/2-x,1/2+y,-z' 126s Multiply 1 and 1 126s Multiply -1 and 1 126s Multiply 1 and 1 126s Multiply 1 and 1 126s Multiply -1 and 1 126s Function passed variables '-x,-y,-z' 126s Multiply -1 and 1 126s Multiply -1 and 1 126s Multiply -1 and 1 126s Function passed variables '1/2+x,1/2-y,+z' 126s Multiply 1 and 1 126s Multiply 1 and 1 126s Multiply 1 and 1 126s Multiply -1 and 1 126s Multiply 1 and 1 126s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 126s _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'] 126s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 126s 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']} 126s 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]]] 126s 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]] 126s 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]] 126s 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]] 126s 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]] 126s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 126s _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'] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s 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']} 126s 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]]] 126s 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] 126s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 126s Aliases for _space_group_symop.t: [] 126s Executing function for _space_group_symop.t: 126s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 126s Function passed variables array([[1., 0., 0., 0.], 126s [0., 1., 0., 0.], 126s [0., 0., 1., 0.], 126s [0., 0., 0., 1.]]) 126s Function passed variables array([[-1. , 0. , 0. , 0.5], 126s [ 0. , 1. , 0. , 0.5], 126s [ 0. , 0. , -1. , 0. ], 126s [ 0. , 0. , 0. , 1. ]]) 126s Function passed variables array([[-1., 0., 0., 0.], 126s [ 0., -1., 0., 0.], 126s [ 0., 0., -1., 0.], 126s [ 0., 0., 0., 1.]]) 126s Function passed variables array([[ 1. , 0. , 0. , 0.5], 126s [ 0. , -1. , 0. , 0.5], 126s [ 0. , 0. , 1. , 0. ], 126s [ 0. , 0. , 0. , 1. ]]) 126s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 126s _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'] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s 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']} 126s 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]] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 126s Aliases for _space_group.multiplicity: [] 126s Executing function for _space_group.multiplicity: 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Set _space_group.multiplicity to derived value 4 126s Function passed variables [0.4009, 0.5162, 0.229] 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group.multiplicity: is_value True provide_value True value 4 126s Function passed variables [0.2501, 0.5707, 0.6014] 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group.multiplicity: is_value True provide_value True value 4 126s Function passed variables [0.417, 0.693, 0.4954] 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group.multiplicity: is_value True provide_value True value 4 126s Function passed variables [0.3145, 0.6704, 0.6425] 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group.multiplicity: is_value True provide_value True value 4 126s Function passed variables [0.2789, 0.7488, 0.8378] 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group.multiplicity: is_value True provide_value True value 4 126s Function passed variables [0.3417, 0.8529, 0.8859] 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group.multiplicity: is_value True provide_value True value 4 126s Function passed variables [0.4445, 0.8778, 0.7425] 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group.multiplicity: is_value True provide_value True value 4 126s Function passed variables [0.4797, 0.7975, 0.5487] 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group.multiplicity: is_value True provide_value True value 4 126s Function passed variables [0.4549, 0.6092, 0.2873] 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s _space_group.multiplicity: is_value True provide_value True value 4 126s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.u_iso_or_equiv', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_x'] 126s _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)'] 126s _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] 126s 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']} 126s 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] 126s _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'] 126s Multiply 4.0 and 1.0 126s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 126s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 126s Executing function for _atom_site.type_symbol: 126s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s Function passed variables 'o1' 126s Function passed variables 'o2' 126s Function passed variables 'o3' 126s Function passed variables 'c1' 126s Function passed variables 'c2' 126s Function passed variables 'c3' 126s Function passed variables 'c4' 126s Function passed variables 'c5' 126s Function passed variables 'c6' 126s Function passed variables 'c7' 126s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.site_symmetry_multiplicity', '_atom_site.u_iso_or_equiv', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.label', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_x'] 126s _atom_site.site_symmetry_multiplicity: is_value True provide_value False value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 126s Turning [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] into string 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s 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']} 126s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s 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]] 126s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 126s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 126s Executing function for _atom_type_scat.dispersion: 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s Function passed variables 0.047 0.032 126s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 126s Aliases for _reflns.apply_dispersion_to_fcalc: [] 126s **Tried pullbacks, obtained for reflns {} 126s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 126s Function passed variables 0.017 0.009 126s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 126s Function passed variables 0.0 0.0 126s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 126s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3'] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 126s Turning [2.2868, 1.02, 0.322912] into string 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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']} 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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)] 126s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 126s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 126s Executing function for _atom_site.tensor_beta: 126s _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)'] 126s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 126s Function passed variables 'o1' 'uani' 0.035 None 126s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su'} 126s names in cat -> ['_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 126s Aliases for _atom_site_aniso.matrix_u: [] 126s Executing function for _atom_site_aniso.matrix_u: 126s _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)'] 126s _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)'] 126s _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)'] 126s _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)'] 126s _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)'] 126s _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)'] 126s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 126s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 126s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 126s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 126s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 126s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 126s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 126s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 126s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 126s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 126s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_13', '_atom_site_aniso.label', '_atom_site_aniso.u_23', '_atom_site_aniso.u_12', '_atom_site_aniso.u_33', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22'] 126s _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)'] 126s _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]]] 126s 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']} 126s 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]]] 126s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 126s Aliases for _cell.convert_uij_to_betaij: [] 126s Executing function for _cell.convert_uij_to_betaij: 126s Multiply 1.4142 and 3.141592653589793 126s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 126s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 126s Executing function for _cell.reciprocal_length_a: 126s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 126s Set _cell.reciprocal_length_a to derived value np.float64(0.08681441838501497) 126s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 126s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 126s Executing function for _cell.reciprocal_length_b: 126s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 126s Set _cell.reciprocal_length_b to derived value np.float64(0.08920574309994762) 126s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 126s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 126s Executing function for _cell.reciprocal_length_c: 126s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 126s Set _cell.reciprocal_length_c to derived value np.float64(0.20327278451125455) 126s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 126s [0. , 0.08920574, 0. ], 126s [0. , 0. , 0.20327278]]) 126s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 126s [0. , 0.39632687, 0. ], 126s [0. , 0. , 0.90310853]]) 126s Multiply matrix([[0.3857026 , 0. , 0. ], 126s [0. , 0.39632687, 0. ], 126s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 126s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 126s [-0.00317061, 0.01307879, -0.00277429], 126s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 126s [0. , 0.39632687, 0. ], 126s [0. , 0. , 0.90310853]]) 126s Function passed variables 'o2' 'uiso' 0.033 None 126s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 126s Aliases for _cell.convert_uiso_to_uij: [] 126s Executing function for _cell.convert_uiso_to_uij: 126s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 126s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 126s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 126s Executing function for _cell.reciprocal_angle_beta: 126s _cell.angle_alpha: is_value False provide_value True value '90.00000' 126s _cell.angle_gamma: is_value False provide_value True value '90.00000' 126s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 126s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 126s _cell.angle_alpha: is_value False provide_value True value '90.00000' 126s _cell.angle_gamma: is_value False provide_value True value '90.00000' 126s Multiply 1.0 and 1.0 126s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 126s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 126s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 126s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 126s Executing function for _cell.reciprocal_angle_alpha: 126s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 126s _cell.angle_gamma: is_value False provide_value True value '90.00000' 126s Multiply -0.014539825647274367 and 6.123233995736766e-17 126s _cell.angle_alpha: is_value False provide_value True value '90.00000' 126s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 126s _cell.angle_gamma: is_value False provide_value True value '90.00000' 126s Multiply 0.9998942911478927 and 1.0 126s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 126s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 126s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 126s 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]] 126s 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]] 126s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 126s Multiply array([[0.3857026 , 0. , 0. ], 126s [0. , 0.39632687, 0. ], 126s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 126s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 126s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 126s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 126s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 126s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 126s [0. , 0.39632687, 0. ], 126s [0. , 0. , 0.90310853]]) 126s Function passed variables 'o3' 'uani' 0.043 None 126s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su'} 126s names in cat -> ['_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _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]]] 126s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 126s Multiply array([[0.3857026 , 0. , 0. ], 126s [0. , 0.39632687, 0. ], 126s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 126s [-0.003, 0.033, -0.007], 126s [ 0.018, -0.007, 0.064]]) 126s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 126s [-0.00118898, 0.01307879, -0.00277429], 126s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 126s [0. , 0.39632687, 0. ], 126s [0. , 0. , 0.90310853]]) 126s Function passed variables 'c1' 'uani' 0.029 None 126s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su'} 126s names in cat -> ['_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _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]]] 126s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 126s Multiply array([[0.3857026 , 0. , 0. ], 126s [0. , 0.39632687, 0. ], 126s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 126s [ 0. , 0.036, -0.004], 126s [ 0.005, -0.004, 0.023]]) 126s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 126s [ 0. , 0.01426777, -0.00158531], 126s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 126s [0. , 0.39632687, 0. ], 126s [0. , 0. , 0.90310853]]) 126s Function passed variables 'c2' 'uani' 0.031 None 126s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su'} 126s names in cat -> ['_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _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]]] 126s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 126s Multiply array([[0.3857026 , 0. , 0. ], 126s [0. , 0.39632687, 0. ], 126s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 126s [ 0.003, 0.032, -0.007], 126s [ 0.003, -0.007, 0.035]]) 126s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 126s [ 0.00118898, 0.01268246, -0.00277429], 126s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 126s [0. , 0.39632687, 0. ], 126s [0. , 0. , 0.90310853]]) 126s Function passed variables 'c3' 'uani' 0.04 None 126s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su'} 126s names in cat -> ['_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _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]]] 126s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 126s Multiply array([[0.3857026 , 0. , 0. ], 126s [0. , 0.39632687, 0. ], 126s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 126s [ 0.011, 0.041, -0.01 ], 126s [ 0.003, -0.01 , 0.035]]) 126s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 126s [ 0.0043596 , 0.0162494 , -0.00396327], 126s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 126s [0. , 0.39632687, 0. ], 126s [0. , 0. , 0.90310853]]) 126s Function passed variables 'c4' 'uani' 0.045 None 126s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su'} 126s names in cat -> ['_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _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]]] 126s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 126s Multiply array([[0.3857026 , 0. , 0. ], 126s [0. , 0.39632687, 0. ], 126s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 126s [ 0.014, 0.034, -0.01 ], 126s [-0.006, -0.01 , 0.045]]) 126s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 126s [ 0.00554858, 0.01347511, -0.00396327], 126s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 126s [0. , 0.39632687, 0. ], 126s [0. , 0. , 0.90310853]]) 126s Function passed variables 'c5' 'uani' 0.045 None 126s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su'} 126s names in cat -> ['_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _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]]] 126s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 126s Multiply array([[0.3857026 , 0. , 0. ], 126s [0. , 0.39632687, 0. ], 126s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 126s [ 0.011, 0.042, -0.01 ], 126s [-0.002, -0.01 , 0.035]]) 126s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 126s [ 0.0043596 , 0.01664573, -0.00396327], 126s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 126s [0. , 0.39632687, 0. ], 126s [0. , 0. , 0.90310853]]) 126s Function passed variables 'c6' 'uani' 0.038 None 126s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su'} 126s names in cat -> ['_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _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]]] 126s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 126s Multiply array([[0.3857026 , 0. , 0. ], 126s [0. , 0.39632687, 0. ], 126s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 126s [ 0.003, 0.026, -0.005], 126s [-0.002, -0.005, 0.044]]) 126s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 126s [ 0.00118898, 0.0103045 , -0.00198163], 126s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 126s [0. , 0.39632687, 0. ], 126s [0. , 0. , 0.90310853]]) 126s Function passed variables 'c7' 'uani' 0.029 None 126s names in cat = {'_atom_site_aniso.B_12', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su'} 126s names in cat -> ['_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 126s _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]]] 126s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.903108525161651]] 126s Multiply array([[0.3857026 , 0. , 0. ], 126s [0. , 0.39632687, 0. ], 126s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 126s [ 0.005, 0.028, -0.002], 126s [ 0.006, -0.002, 0.031]]) 126s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 126s [ 0.00198163, 0.01109715, -0.00079265], 126s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 126s [0. , 0.39632687, 0. ], 126s [0. , 0. , 0.90310853]]) 126s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.site_symmetry_multiplicity', '_atom_site.u_iso_or_equiv', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.label', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.fract_x'] 126s _atom_site.site_symmetry_multiplicity: is_value True provide_value False value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 126s Turning [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] into string 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s 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']} 126s Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 126s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 126s Aliases for _space_group_symop.rt: [] 126s Executing function for _space_group_symop.rt: 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Function passed variables array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Function passed variables array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Function passed variables array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Function passed variables array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.t'] 126s _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'] 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s 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']} 126s 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]]] 126s 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]] 126s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 126s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 126s Multiply 6.283185307179586 and 0.48150000000000004 126s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 126s [-0.00122291, 0.00518347, -0.00250548], 126s [ 0.00592163, -0.00250548, 0.03507102]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 126s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 126s Multiply 6.283185307179586 and -0.48150000000000004 126s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 126s [-0.00122291, 0.00518347, -0.00250548], 126s [ 0.00592163, -0.00250548, 0.03507102]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 126s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 126s Multiply 6.283185307179586 and -0.48150000000000004 126s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 126s [-0.00122291, 0.00518347, -0.00250548], 126s [ 0.00592163, -0.00250548, 0.03507102]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 126s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621944 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 126s Multiply 6.283185307179586 and 0.48150000000000004 126s Multiply np.complex128(11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 126s _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] 126s _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'] 126s Multiply 4.0 and 1.0 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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)] 126s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 126s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 126s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 126s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 126s Multiply 6.283185307179586 and 0.687 126s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 126s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 126s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 126s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 126s Multiply 6.283185307179586 and -0.687 126s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 126s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 126s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 126s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 126s Multiply 6.283185307179586 and -0.687 126s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 126s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 126s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 126s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443403 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 126s Multiply 6.283185307179586 and 0.687 126s Multiply np.complex128(12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 126s _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] 126s _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'] 126s Multiply 4.0 and 1.0 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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)] 126s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 126s [-0.00045859, 0.00518347, -0.00250548], 126s [ 0.00626996, -0.00250548, 0.05219872]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 126s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 126s Multiply 6.283185307179586 and 1.8042000000000002 126s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 126s [-0.00045859, 0.00518347, -0.00250548], 126s [ 0.00626996, -0.00250548, 0.05219872]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 126s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 126s Multiply 6.283185307179586 and -1.8042000000000002 126s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 126s [-0.00045859, 0.00518347, -0.00250548], 126s [ 0.00626996, -0.00250548, 0.05219872]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 126s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 126s Multiply 6.283185307179586 and -1.8042000000000002 126s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 126s [-0.00045859, 0.00518347, -0.00250548], 126s [ 0.00626996, -0.00250548, 0.05219872]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 126s Multiply np.complex128(16.288222420822137+0.128j) and 0.625134479785285 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 126s Multiply 6.283185307179586 and 1.8042000000000002 126s Multiply np.complex128(10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 126s _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] 126s _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'] 126s Multiply 4.0 and 1.0 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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)] 126s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 126s [ 0. , 0.0056547 , -0.0014317 ], 126s [ 0.00174166, -0.0014317 , 0.01875892]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 126s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 126s Multiply 6.283185307179586 and 1.4862 126s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 126s [ 0. , 0.0056547 , -0.0014317 ], 126s [ 0.00174166, -0.0014317 , 0.01875892]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 126s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 126s Multiply 6.283185307179586 and -1.4862 126s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 126s [ 0. , 0.0056547 , -0.0014317 ], 126s [ 0.00174166, -0.0014317 , 0.01875892]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 126s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 126s Multiply 6.283185307179586 and -1.4862 126s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 126s [ 0. , 0.0056547 , -0.0014317 ], 126s [ 0.00174166, -0.0014317 , 0.01875892]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 126s Multiply np.complex128(9.896162452354222+0.036j) and 0.8446522821729963 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 126s Multiply 6.283185307179586 and 1.4862 126s Multiply np.complex128(8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 126s _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] 126s _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'] 126s Multiply 4.0 and 1.0 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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)] 126s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 126s [ 0.00045859, 0.0050264 , -0.00250548], 126s [ 0.00104499, -0.00250548, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 126s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 126s Multiply 6.283185307179586 and 1.9274999999999998 126s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 126s [ 0.00045859, 0.0050264 , -0.00250548], 126s [ 0.00104499, -0.00250548, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 126s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 126s Multiply 6.283185307179586 and -1.9274999999999998 126s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 126s [ 0.00045859, 0.0050264 , -0.00250548], 126s [ 0.00104499, -0.00250548, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 126s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 126s Multiply 6.283185307179586 and -1.9274999999999998 126s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 126s [ 0.00045859, 0.0050264 , -0.00250548], 126s [ 0.00104499, -0.00250548, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 126s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 126s Multiply 6.283185307179586 and 1.9274999999999998 126s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 126s _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] 126s _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'] 126s Multiply 4.0 and 1.0 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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)] 126s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 126s [ 0.00168151, 0.00644007, -0.00357926], 126s [ 0.00104499, -0.00357926, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 126s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 126s Multiply 6.283185307179586 and 2.5134 126s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 126s [ 0.00168151, 0.00644007, -0.00357926], 126s [ 0.00104499, -0.00357926, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 126s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 126s Multiply 6.283185307179586 and -2.5134 126s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 126s [ 0.00168151, 0.00644007, -0.00357926], 126s [ 0.00104499, -0.00357926, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 126s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 126s Multiply 6.283185307179586 and -2.5134 126s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 126s [ 0.00168151, 0.00644007, -0.00357926], 126s [ 0.00104499, -0.00357926, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 126s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 126s Multiply 6.283185307179586 and 2.5134 126s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 126s _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] 126s _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'] 126s Multiply 4.0 and 1.0 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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)] 126s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 126s [ 0.0021401 , 0.00534055, -0.00357926], 126s [-0.00208999, -0.00357926, 0.03670223]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 126s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 126s Multiply 6.283185307179586 and 2.6577 126s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 126s [ 0.0021401 , 0.00534055, -0.00357926], 126s [-0.00208999, -0.00357926, 0.03670223]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 126s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 126s Multiply 6.283185307179586 and -2.6577 126s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 126s [ 0.0021401 , 0.00534055, -0.00357926], 126s [-0.00208999, -0.00357926, 0.03670223]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 126s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 126s Multiply 6.283185307179586 and -2.6577 126s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 126s [ 0.0021401 , 0.00534055, -0.00357926], 126s [-0.00208999, -0.00357926, 0.03670223]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 126s Multiply np.complex128(9.896162452354222+0.036j) and 0.7186936942823525 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 126s Multiply 6.283185307179586 and 2.6577 126s Multiply np.complex128(7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 126s _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] 126s _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'] 126s Multiply 4.0 and 1.0 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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)] 126s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 126s [ 0.00168151, 0.00659715, -0.00357926], 126s [-0.00069666, -0.00357926, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 126s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 126s Multiply 6.283185307179586 and 2.2275 126s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 126s [ 0.00168151, 0.00659715, -0.00357926], 126s [-0.00069666, -0.00357926, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 126s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 126s Multiply 6.283185307179586 and -2.2275 126s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 126s [ 0.00168151, 0.00659715, -0.00357926], 126s [-0.00069666, -0.00357926, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 126s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 126s Multiply 6.283185307179586 and -2.2275 126s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 126s [ 0.00168151, 0.00659715, -0.00357926], 126s [-0.00069666, -0.00357926, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 126s Multiply np.complex128(9.896162452354222+0.036j) and 0.7734335061305293 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 126s Multiply 6.283185307179586 and 2.2275 126s Multiply np.complex128(7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 126s _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] 126s _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'] 126s Multiply 4.0 and 1.0 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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)] 126s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 126s [ 0.00045859, 0.00408395, -0.00178963], 126s [-0.00069666, -0.00178963, 0.03588662]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 126s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 126s Multiply 6.283185307179586 and 1.6461 126s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 126s [ 0.00045859, 0.00408395, -0.00178963], 126s [-0.00069666, -0.00178963, 0.03588662]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 126s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 126s Multiply 6.283185307179586 and -1.6461 126s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 126s [ 0.00045859, 0.00408395, -0.00178963], 126s [-0.00069666, -0.00178963, 0.03588662]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 126s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 126s Multiply 6.283185307179586 and -1.6461 126s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 126s [ 0.00045859, 0.00408395, -0.00178963], 126s [-0.00069666, -0.00178963, 0.03588662]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 126s Multiply np.complex128(9.896162452354222+0.036j) and 0.7239886357083923 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 126s Multiply 6.283185307179586 and 1.6461 126s Multiply np.complex128(7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 126s _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] 126s _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'] 126s Multiply 4.0 and 1.0 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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)] 126s Multiply 4.0 and np.complex128(2.4740406130885555+0.009j) 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 126s [ 0.00076432, 0.0043981 , -0.00071585], 126s [ 0.00208999, -0.00071585, 0.02528376]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 126s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 126s Multiply 6.283185307179586 and 0.8619 126s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 126s [ 0.00076432, 0.0043981 , -0.00071585], 126s [ 0.00208999, -0.00071585, 0.02528376]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 126s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 126s Multiply 6.283185307179586 and -0.8619 126s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 126s [ 0.00076432, 0.0043981 , -0.00071585], 126s [ 0.00208999, -0.00071585, 0.02528376]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 126s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 126s Multiply 6.283185307179586 and -0.8619 126s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 126s Multiply -1 and array([0, 0, 3]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 126s [ 0.00076432, 0.0043981 , -0.00071585], 126s [ 0.00208999, -0.00071585, 0.02528376]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 126s Multiply np.complex128(9.896162452354222+0.036j) and 0.7964795718997827 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 126s Multiply 6.283185307179586 and 0.8619 126s Multiply np.complex128(7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 126s _space_group.multiplicity: is_value True provide_value True value 4 126s Function passed variables array([0, 1, 1]) {'o': np.float64(7.089183774059499), 'c': np.float64(4.937241951340578), 'h': np.float64(0.8251013988543182)} 126s names in cat = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site.occupancy', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33', '_atom_site.fract_x_su'} 126s names in cat -> ['_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.tensor_beta', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33'] 126s _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] 126s _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] 126s _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'] 126s Multiply 4.0 and 1.0 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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)] 126s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 126s [-0.00122291, 0.00518347, -0.00250548], 126s [ 0.00592163, -0.00250548, 0.03507102]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 126s Multiply np.complex128(28.544735096237996+0.128j) and 0.9653702972323704 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 126s Multiply 6.283185307179586 and 0.7978999999999999 126s Multiply np.complex128(27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 126s [-0.00122291, 0.00518347, -0.00250548], 126s [ 0.00592163, -0.00250548, 0.03507102]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 126s Multiply np.complex128(28.544735096237996+0.128j) and 0.9557437397415288 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 126s Multiply 6.283185307179586 and 0.9769 126s Multiply np.complex128(27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 126s [-0.00122291, 0.00518347, -0.00250548], 126s [ 0.00592163, -0.00250548, 0.03507102]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 126s Multiply np.complex128(28.544735096237996+0.128j) and 0.9653702972323704 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 126s Multiply 6.283185307179586 and -0.7978999999999999 126s Multiply np.complex128(27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 126s [-0.00122291, 0.00518347, -0.00250548], 126s [ 0.00592163, -0.00250548, 0.03507102]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 126s Multiply np.complex128(28.544735096237996+0.128j) and 0.9557437397415288 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 126s Multiply 6.283185307179586 and 0.023100000000000037 126s Multiply np.complex128(27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 126s _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] 126s _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'] 126s Multiply 4.0 and 1.0 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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)] 126s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 126s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 126s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 126s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 126s Multiply 6.283185307179586 and 0.7452 126s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 126s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 126s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 126s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 126s Multiply 6.283185307179586 and 0.7872 126s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 126s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 126s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 126s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 126s Multiply 6.283185307179586 and -0.7452 126s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 126s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 126s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 126s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 126s Multiply 6.283185307179586 and 0.21280000000000002 126s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 126s _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] 126s _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'] 126s Multiply 4.0 and 1.0 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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)] 126s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 126s [-0.00045859, 0.00518347, -0.00250548], 126s [ 0.00626996, -0.00250548, 0.05219872]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 126s Multiply np.complex128(28.544735096237996+0.128j) and 0.9489765141100169 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 126s Multiply 6.283185307179586 and 1.1721 126s Multiply np.complex128(27.088283207821792+0.12146899380608217j) and (0.47014947936152074+0.8825868042612528j) 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 126s [-0.00045859, 0.00518347, -0.00250548], 126s [ 0.00626996, -0.00250548, 0.05219872]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 126s Multiply np.complex128(28.544735096237996+0.128j) and 0.9395134334696358 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 126s Multiply 6.283185307179586 and 0.46929999999999994 126s Multiply np.complex128(26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 126s [-0.00045859, 0.00518347, -0.00250548], 126s [ 0.00626996, -0.00250548, 0.05219872]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 126s Multiply np.complex128(28.544735096237996+0.128j) and 0.9489765141100169 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 126s Multiply 6.283185307179586 and -1.1721 126s Multiply np.complex128(27.088283207821792+0.12146899380608217j) and (0.47014947936152074-0.8825868042612528j) 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 126s [-0.00045859, 0.00518347, -0.00250548], 126s [ 0.00626996, -0.00250548, 0.05219872]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 126s Multiply np.complex128(28.544735096237996+0.128j) and 0.9395134334696358 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 126s Multiply 6.283185307179586 and 0.5307000000000001 126s Multiply np.complex128(26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 126s _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] 126s _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'] 126s Multiply 4.0 and 1.0 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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)] 126s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 126s [ 0. , 0.0056547 , -0.0014317 ], 126s [ 0.00174166, -0.0014317 , 0.01875892]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 126s Multiply np.complex128(19.816967805362314+0.036j) and 0.9786803411779742 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 126s Multiply 6.283185307179586 and 1.1884 126s Multiply np.complex128(19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 126s [ 0. , 0.0056547 , -0.0014317 ], 126s [ 0.00174166, -0.0014317 , 0.01875892]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 126s Multiply np.complex128(19.816967805362314+0.036j) and 0.9730916341856838 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 126s Multiply 6.283185307179586 and 0.6976 126s Multiply np.complex128(19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 126s [ 0. , 0.0056547 , -0.0014317 ], 126s [ 0.00174166, -0.0014317 , 0.01875892]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 126s Multiply np.complex128(19.816967805362314+0.036j) and 0.9786803411779742 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 126s Multiply 6.283185307179586 and -1.1884 126s Multiply np.complex128(19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 126s [ 0. , 0.0056547 , -0.0014317 ], 126s [ 0.00174166, -0.0014317 , 0.01875892]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 126s Multiply np.complex128(19.816967805362314+0.036j) and 0.9730916341856838 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 126s Multiply 6.283185307179586 and 0.30240000000000006 126s Multiply np.complex128(19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 126s _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] 126s _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'] 126s Multiply 4.0 and 1.0 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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)] 126s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 126s [ 0.00045859, 0.0050264 , -0.00250548], 126s [ 0.00104499, -0.00250548, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 126s Multiply np.complex128(19.816967805362314+0.036j) and 0.9718424185580988 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 126s Multiply 6.283185307179586 and 1.3129 126s Multiply np.complex128(19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 126s [ 0.00045859, 0.0050264 , -0.00250548], 126s [ 0.00104499, -0.00250548, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 126s Multiply np.complex128(19.816967805362314+0.036j) and 0.9621513218451488 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 126s Multiply 6.283185307179586 and 0.5278999999999999 126s Multiply np.complex128(19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 126s [ 0.00045859, 0.0050264 , -0.00250548], 126s [ 0.00104499, -0.00250548, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 126s Multiply np.complex128(19.816967805362314+0.036j) and 0.9718424185580988 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 126s Multiply 6.283185307179586 and -1.3129 126s Multiply np.complex128(19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 126s [ 0.00045859, 0.0050264 , -0.00250548], 126s [ 0.00104499, -0.00250548, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 126s Multiply np.complex128(19.816967805362314+0.036j) and 0.9621513218451488 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 126s Multiply 6.283185307179586 and 0.47209999999999996 126s Multiply np.complex128(19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 126s _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] 126s _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'] 126s Multiply 4.0 and 1.0 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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)] 126s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 126s [ 0.00168151, 0.00644007, -0.00357926], 126s [ 0.00104499, -0.00357926, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 126s Multiply np.complex128(19.816967805362314+0.036j) and 0.9725558981384091 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 126s Multiply 6.283185307179586 and 1.5866 126s Multiply np.complex128(19.273108922324084+0.03501201233298273j) and (-0.8555811757594806-0.5176686697937444j) 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 126s [ 0.00168151, 0.00644007, -0.00357926], 126s [ 0.00104499, -0.00357926, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 126s Multiply np.complex128(19.816967805362314+0.036j) and 0.958730971732089 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 126s Multiply 6.283185307179586 and 0.41100000000000014 126s Multiply np.complex128(18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 126s [ 0.00168151, 0.00644007, -0.00357926], 126s [ 0.00104499, -0.00357926, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 126s Multiply np.complex128(19.816967805362314+0.036j) and 0.9725558981384091 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 126s Multiply 6.283185307179586 and -1.5866 126s Multiply np.complex128(19.273108922324084+0.03501201233298273j) and (-0.8555811757594806+0.5176686697937444j) 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 126s [ 0.00168151, 0.00644007, -0.00357926], 126s [ 0.00104499, -0.00357926, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 126s Multiply np.complex128(19.816967805362314+0.036j) and 0.958730971732089 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 126s Multiply 6.283185307179586 and 0.589 126s Multiply np.complex128(18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 126s _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] 126s _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'] 126s Multiply 4.0 and 1.0 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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)] 126s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 126s [ 0.0021401 , 0.00534055, -0.00357926], 126s [-0.00208999, -0.00357926, 0.03670223]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 126s Multiply np.complex128(19.816967805362314+0.036j) and 0.9657171901190778 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 126s Multiply 6.283185307179586 and 1.7388 126s Multiply np.complex128(19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 126s [ 0.0021401 , 0.00534055, -0.00357926], 126s [-0.00208999, -0.00357926, 0.03670223]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 126s Multiply np.complex128(19.816967805362314+0.036j) and 0.9519894762588565 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 126s Multiply 6.283185307179586 and 0.46699999999999997 126s Multiply np.complex128(18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 126s [ 0.0021401 , 0.00534055, -0.00357926], 126s [-0.00208999, -0.00357926, 0.03670223]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 126s Multiply np.complex128(19.816967805362314+0.036j) and 0.9657171901190778 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 126s Multiply 6.283185307179586 and -1.7388 126s Multiply np.complex128(19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 126s [ 0.0021401 , 0.00534055, -0.00357926], 126s [-0.00208999, -0.00357926, 0.03670223]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 126s Multiply np.complex128(19.816967805362314+0.036j) and 0.9519894762588565 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 126s Multiply 6.283185307179586 and 0.533 126s Multiply np.complex128(18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 126s _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] 126s _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'] 126s Multiply 4.0 and 1.0 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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)] 126s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 126s [ 0.00168151, 0.00659715, -0.00357926], 126s [-0.00069666, -0.00357926, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 126s Multiply np.complex128(19.816967805362314+0.036j) and 0.972403145927135 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 126s Multiply 6.283185307179586 and 1.6203 126s Multiply np.complex128(19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 126s [ 0.00168151, 0.00659715, -0.00357926], 126s [-0.00069666, -0.00357926, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 126s Multiply np.complex128(19.816967805362314+0.036j) and 0.9585803909004582 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 126s Multiply 6.283185307179586 and 0.6353000000000001 126s Multiply np.complex128(18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 126s [ 0.00168151, 0.00659715, -0.00357926], 126s [-0.00069666, -0.00357926, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 126s Multiply np.complex128(19.816967805362314+0.036j) and 0.972403145927135 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 126s Multiply 6.283185307179586 and -1.6203 126s Multiply np.complex128(19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 126s [ 0.00168151, 0.00659715, -0.00357926], 126s [-0.00069666, -0.00357926, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 126s Multiply np.complex128(19.816967805362314+0.036j) and 0.9585803909004582 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 126s Multiply 6.283185307179586 and 0.3647 126s Multiply np.complex128(18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 126s _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] 126s _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'] 126s Multiply 4.0 and 1.0 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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)] 126s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 126s [ 0.00045859, 0.00408395, -0.00178963], 126s [-0.00069666, -0.00178963, 0.03588662]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 126s Multiply np.complex128(19.816967805362314+0.036j) and 0.9642628955422949 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 126s Multiply 6.283185307179586 and 1.3462 126s Multiply np.complex128(19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 126s [ 0.00045859, 0.00408395, -0.00178963], 126s [-0.00069666, -0.00178963, 0.03588662]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 126s Multiply np.complex128(19.816967805362314+0.036j) and 0.9573848446048031 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 126s Multiply 6.283185307179586 and 0.7487999999999999 126s Multiply np.complex128(18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 126s [ 0.00045859, 0.00408395, -0.00178963], 126s [-0.00069666, -0.00178963, 0.03588662]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 126s Multiply np.complex128(19.816967805362314+0.036j) and 0.9642628955422949 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 126s Multiply 6.283185307179586 and -1.3462 126s Multiply np.complex128(19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 126s [ 0.00045859, 0.00408395, -0.00178963], 126s [-0.00069666, -0.00178963, 0.03588662]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 126s Multiply np.complex128(19.816967805362314+0.036j) and 0.9573848446048031 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 126s Multiply 6.283185307179586 and 0.2512 126s Multiply np.complex128(18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 126s _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] 126s _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'] 126s Multiply 4.0 and 1.0 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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)] 126s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 126s [ 0.00076432, 0.0043981 , -0.00071585], 126s [ 0.00208999, -0.00071585, 0.02528376]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 126s Multiply np.complex128(19.816967805362314+0.036j) and 0.9721451540056394 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 126s Multiply 6.283185307179586 and 0.8965 126s Multiply np.complex128(19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 126s [ 0.00076432, 0.0043981 , -0.00071585], 126s [ 0.00208999, -0.00071585, 0.02528376]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 126s Multiply np.complex128(19.816967805362314+0.036j) and 0.9693654859738761 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 126s Multiply 6.283185307179586 and 0.8219 126s Multiply np.complex128(19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 126s [ 0.00076432, 0.0043981 , -0.00071585], 126s [ 0.00208999, -0.00071585, 0.02528376]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 126s Multiply np.complex128(19.816967805362314+0.036j) and 0.9721451540056394 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 126s Multiply 6.283185307179586 and -0.8965 126s Multiply np.complex128(19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 126s Multiply -1 and array([0, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 126s [ 0.00076432, 0.0043981 , -0.00071585], 126s [ 0.00208999, -0.00071585, 0.02528376]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 126s Multiply np.complex128(19.816967805362314+0.036j) and 0.9693654859738761 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 126s Multiply 6.283185307179586 and 0.17810000000000004 126s Multiply np.complex128(19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 126s _space_group.multiplicity: is_value True provide_value True value 4 126s Function passed variables array([1, 1, 1]) {'o': np.float64(6.958571589938414), 'c': np.float64(4.798547239854071), 'h': np.float64(0.8009990954909061)} 126s names in cat = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site_aniso.matrix_U', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site.occupancy', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site_aniso.U_22', '_atom_site.refinement_flags', '_atom_site.calc_attached_atom', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_33', '_atom_site.fract_x_su'} 126s names in cat -> ['_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.tensor_beta', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site_aniso.U_12', '_atom_site.type_symbol', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33'] 126s _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] 126s _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] 126s _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'] 126s Multiply 4.0 and 1.0 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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)] 126s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 126s [-0.00122291, 0.00518347, -0.00250548], 126s [ 0.00592163, -0.00250548, 0.03507102]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 126s Multiply np.complex128(28.022286359753654+0.128j) and 0.9522238003557777 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 126s Multiply 6.283185307179586 and 1.3484 126s Multiply np.complex128(26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 126s [-0.00122291, 0.00518347, -0.00250548], 126s [ 0.00592163, -0.00250548, 0.03507102]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 126s Multiply np.complex128(28.022286359753654+0.128j) and 0.9381280943508415 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 126s Multiply 6.283185307179586 and 0.9264 126s Multiply np.complex128(26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 126s [-0.00122291, 0.00518347, -0.00250548], 126s [ 0.00592163, -0.00250548, 0.03507102]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 126s Multiply np.complex128(28.022286359753654+0.128j) and 0.9522238003557777 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 126s Multiply 6.283185307179586 and -1.3484 126s Multiply np.complex128(26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 126s [-0.00122291, 0.00518347, -0.00250548], 126s [ 0.00592163, -0.00250548, 0.03507102]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 126s Multiply np.complex128(28.022286359753654+0.128j) and 0.9381280943508415 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 126s Multiply 6.283185307179586 and 1.0736 126s Multiply np.complex128(26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 126s _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] 126s _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'] 126s Multiply 4.0 and 1.0 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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)] 126s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 126s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 126s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 126s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 126s Multiply 6.283185307179586 and 1.1461000000000001 126s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 126s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 126s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 126s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 126s Multiply 6.283185307179586 and 0.8863 126s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 126s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 126s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 126s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 126s Multiply 6.283185307179586 and -1.1461000000000001 126s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 126s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 126s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 126s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 126s Multiply 6.283185307179586 and 1.1137000000000001 126s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 126s _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] 126s _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'] 126s Multiply 4.0 and 1.0 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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)] 126s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 126s [-0.00045859, 0.00518347, -0.00250548], 126s [ 0.00626996, -0.00250548, 0.05219872]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 126s Multiply np.complex128(28.022286359753654+0.128j) and 0.9334169705230049 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 126s Multiply 6.283185307179586 and 1.4222000000000001 126s Multiply np.complex128(26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 126s [-0.00045859, 0.00518347, -0.00250548], 126s [ 0.00626996, -0.00250548, 0.05219872]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 126s Multiply np.complex128(28.022286359753654+0.128j) and 0.9224154421721962 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 126s Multiply 6.283185307179586 and 0.7192 126s Multiply np.complex128(25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 126s [-0.00045859, 0.00518347, -0.00250548], 126s [ 0.00626996, -0.00250548, 0.05219872]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 126s Multiply np.complex128(28.022286359753654+0.128j) and 0.9334169705230049 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 126s Multiply 6.283185307179586 and -1.4222000000000001 126s Multiply np.complex128(26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 126s [-0.00045859, 0.00518347, -0.00250548], 126s [ 0.00626996, -0.00250548, 0.05219872]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 126s Multiply np.complex128(28.022286359753654+0.128j) and 0.9224154421721962 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 126s Multiply 6.283185307179586 and 1.2808000000000002 126s Multiply np.complex128(25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 126s _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] 126s _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'] 126s Multiply 4.0 and 1.0 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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)] 126s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 126s [ 0. , 0.0056547 , -0.0014317 ], 126s [ 0.00174166, -0.0014317 , 0.01875892]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 126s Multiply np.complex128(19.262188959416285+0.036j) and 0.9712231909188231 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 126s Multiply 6.283185307179586 and 1.6054 126s Multiply np.complex128(18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 126s [ 0. , 0.0056547 , -0.0014317 ], 126s [ 0.00174166, -0.0014317 , 0.01875892]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 126s Multiply np.complex128(19.262188959416285+0.036j) and 0.965677067624235 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 126s Multiply 6.283185307179586 and 0.7806 126s Multiply np.complex128(18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 126s [ 0. , 0.0056547 , -0.0014317 ], 126s [ 0.00174166, -0.0014317 , 0.01875892]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 126s Multiply np.complex128(19.262188959416285+0.036j) and 0.9712231909188231 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 126s Multiply 6.283185307179586 and -1.6054 126s Multiply np.complex128(18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 126s [ 0. , 0.0056547 , -0.0014317 ], 126s [ 0.00174166, -0.0014317 , 0.01875892]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 126s Multiply np.complex128(19.262188959416285+0.036j) and 0.965677067624235 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 126s Multiply 6.283185307179586 and 1.2194 126s Multiply np.complex128(18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 126s _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] 126s _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'] 126s Multiply 4.0 and 1.0 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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)] 126s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 126s [ 0.00045859, 0.0050264 , -0.00250548], 126s [ 0.00104499, -0.00250548, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 126s Multiply np.complex128(19.262188959416285+0.036j) and 0.9650402414561352 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 126s Multiply 6.283185307179586 and 1.6274 126s Multiply np.complex128(18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 126s [ 0.00045859, 0.0050264 , -0.00250548], 126s [ 0.00104499, -0.00250548, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 126s Multiply np.complex128(19.262188959416285+0.036j) and 0.9571711735006313 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 126s Multiply 6.283185307179586 and 0.7133999999999999 126s Multiply np.complex128(18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 126s [ 0.00045859, 0.0050264 , -0.00250548], 126s [ 0.00104499, -0.00250548, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 126s Multiply np.complex128(19.262188959416285+0.036j) and 0.9650402414561352 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 126s Multiply 6.283185307179586 and -1.6274 126s Multiply np.complex128(18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 126s [ 0.00045859, 0.0050264 , -0.00250548], 126s [ 0.00104499, -0.00250548, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 126s Multiply np.complex128(19.262188959416285+0.036j) and 0.9571711735006313 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 126s Multiply 6.283185307179586 and 1.2866 126s Multiply np.complex128(18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 126s _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] 126s _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'] 126s Multiply 4.0 and 1.0 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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)] 126s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 126s [ 0.00168151, 0.00644007, -0.00357926], 126s [ 0.00104499, -0.00357926, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 126s Multiply np.complex128(19.262188959416285+0.036j) and 0.9609561941448496 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 126s Multiply 6.283185307179586 and 1.8655 126s Multiply np.complex128(18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 126s [ 0.00168151, 0.00644007, -0.00357926], 126s [ 0.00104499, -0.00357926, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 126s Multiply np.complex128(19.262188959416285+0.036j) and 0.9536891756048913 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 126s Multiply 6.283185307179586 and 0.6321000000000002 126s Multiply np.complex128(18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 126s [ 0.00168151, 0.00644007, -0.00357926], 126s [ 0.00104499, -0.00357926, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 126s Multiply np.complex128(19.262188959416285+0.036j) and 0.9609561941448496 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 126s Multiply 6.283185307179586 and -1.8655 126s Multiply np.complex128(18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 126s [ 0.00168151, 0.00644007, -0.00357926], 126s [ 0.00104499, -0.00357926, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 126s Multiply np.complex128(19.262188959416285+0.036j) and 0.9536891756048913 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 126s Multiply 6.283185307179586 and 1.3679 126s Multiply np.complex128(18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 126s _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] 126s _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'] 126s Multiply 4.0 and 1.0 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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)] 126s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 126s [ 0.0021401 , 0.00534055, -0.00357926], 126s [-0.00208999, -0.00357926, 0.03670223]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 126s Multiply np.complex128(19.262188959416285+0.036j) and 0.9574668627857501 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 126s Multiply 6.283185307179586 and 2.0805 126s Multiply np.complex128(18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 126s [ 0.0021401 , 0.00534055, -0.00357926], 126s [-0.00208999, -0.00357926, 0.03670223]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 126s Multiply np.complex128(19.262188959416285+0.036j) and 0.9519708993087251 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 126s Multiply 6.283185307179586 and 0.6253000000000001 126s Multiply np.complex128(18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 126s [ 0.0021401 , 0.00534055, -0.00357926], 126s [-0.00208999, -0.00357926, 0.03670223]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 126s Multiply np.complex128(19.262188959416285+0.036j) and 0.9574668627857501 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 126s Multiply 6.283185307179586 and -2.0805 126s Multiply np.complex128(18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 126s [ 0.0021401 , 0.00534055, -0.00357926], 126s [-0.00208999, -0.00357926, 0.03670223]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 126s Multiply np.complex128(19.262188959416285+0.036j) and 0.9519708993087251 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 126s Multiply 6.283185307179586 and 1.3747 126s Multiply np.complex128(18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 126s _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] 126s _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'] 126s Multiply 4.0 and 1.0 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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)] 126s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 126s [ 0.00168151, 0.00659715, -0.00357926], 126s [-0.00069666, -0.00357926, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 126s Multiply np.complex128(19.262188959416285+0.036j) and 0.9622950399164023 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 126s Multiply 6.283185307179586 and 2.0648 126s Multiply np.complex128(18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 126s [ 0.00168151, 0.00659715, -0.00357926], 126s [-0.00069666, -0.00357926, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 126s Multiply np.complex128(19.262188959416285+0.036j) and 0.9550178966516093 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 126s Multiply 6.283185307179586 and 0.6908 126s Multiply np.complex128(18.39573518492759+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 126s [ 0.00168151, 0.00659715, -0.00357926], 126s [-0.00069666, -0.00357926, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 126s Multiply np.complex128(19.262188959416285+0.036j) and 0.9622950399164023 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 126s Multiply 6.283185307179586 and -2.0648 126s Multiply np.complex128(18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 126s [ 0.00168151, 0.00659715, -0.00357926], 126s [-0.00069666, -0.00357926, 0.02854618]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 126s Multiply np.complex128(19.262188959416285+0.036j) and 0.9550178966516093 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 126s Multiply 6.283185307179586 and 1.3092000000000001 126s Multiply np.complex128(18.39573518492759+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 126s _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] 126s _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'] 126s Multiply 4.0 and 1.0 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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)] 126s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 126s [ 0.00045859, 0.00408395, -0.00178963], 126s [-0.00069666, -0.00178963, 0.03588662]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 126s Multiply np.complex128(19.262188959416285+0.036j) and 0.9584279443757461 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 126s Multiply 6.283185307179586 and 1.8259 126s Multiply np.complex128(18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 126s [ 0.00045859, 0.00408395, -0.00178963], 126s [-0.00069666, -0.00178963, 0.03588662]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 126s Multiply np.complex128(19.262188959416285+0.036j) and 0.9533386884258273 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 126s Multiply 6.283185307179586 and 0.7690999999999999 126s Multiply np.complex128(18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 126s [ 0.00045859, 0.00408395, -0.00178963], 126s [-0.00069666, -0.00178963, 0.03588662]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 126s Multiply np.complex128(19.262188959416285+0.036j) and 0.9584279443757461 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 126s Multiply 6.283185307179586 and -1.8259 126s Multiply np.complex128(18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 126s [ 0.00045859, 0.00408395, -0.00178963], 126s [-0.00069666, -0.00178963, 0.03588662]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 126s Multiply np.complex128(19.262188959416285+0.036j) and 0.9533386884258273 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 126s Multiply 6.283185307179586 and 1.2309 126s Multiply np.complex128(18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 126s _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] 126s _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'] 126s Multiply 4.0 and 1.0 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 126s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 126s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 126s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 126s _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'] 126s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 126s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 126s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 126s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 126s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 126s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 126s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 126s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 126s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 126s _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]] 126s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 126s 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)] 126s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 126s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 126s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'] 126s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 126s [ 0.00076432, 0.0043981 , -0.00071585], 126s [ 0.00208999, -0.00071585, 0.02528376]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) 126s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 126s Multiply np.complex128(19.262188959416285+0.036j) and 0.9624501586797809 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[1., 0., 0.], 126s [0., 1., 0.], 126s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 126s Multiply 6.283185307179586 and 1.3514 126s Multiply np.complex128(18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 126s [ 0.00076432, 0.0043981 , -0.00071585], 126s [ 0.00208999, -0.00071585, 0.02528376]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 126s Multiply np.complex128(19.262188959416285+0.036j) and 0.9626367734104639 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., 1., 0.], 126s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 126s Multiply 6.283185307179586 and 0.8669999999999999 126s Multiply np.complex128(18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 126s [ 0.00076432, 0.0043981 , -0.00071585], 126s [ 0.00208999, -0.00071585, 0.02528376]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) 126s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 126s Multiply np.complex128(19.262188959416285+0.036j) and 0.9624501586797809 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[-1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 126s Multiply 6.283185307179586 and -1.3514 126s Multiply np.complex128(18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 126s Multiply -1 and array([1, 1, 1]) 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]], [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]], [[0.004909294338212758, -0.00045859291545372125, 0.0062699635006885765], [-0.0004585929154537213, 0.005183474683224992, -0.002505483245405697], [0.006269963500688577, -0.002505483245405697, 0.05219872052605775]], [[0.004165461862725976, 0.0, 0.0017416565279690494], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690494, -0.0014317047116603982, 0.018758915189052004]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814296], [0.0004585929154537213, 0.005026399692824234, -0.002505483245405697], [0.0010449939167814296, -0.002505483245405697, 0.028546175287687832]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814296], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509953], [0.0010449939167814296, -0.0035792617791509953, 0.028546175287687832]], [[0.00847969022054931, 0.002140100272117366, -0.002089987833562859], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509953], [-0.002089987833562859, -0.0035792617791509953, 0.03670222536988435]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509953], [-0.0006966626111876197, -0.0035792617791509953, 0.028546175287687832]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754976], [-0.0006966626111876197, -0.0017896308895754976, 0.0358866203616647]], [[0.004314228357823332, 0.0007643215257562021, 0.002089987833562859], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.002089987833562859, -0.0007158523558301991, 0.025283755254809224]]] 126s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 126s [ 0.00076432, 0.0043981 , -0.00071585], 126s [ 0.00208999, -0.00071585, 0.02528376]]) 126s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) 126s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 126s Multiply np.complex128(19.262188959416285+0.036j) and 0.9626367734104639 126s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 126s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 126s Multiply array([[ 1., 0., 0.], 126s [ 0., -1., 0.], 126s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 126s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 126s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 126s Multiply 6.283185307179586 and 1.133 126s Multiply np.complex128(18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 126s _space_group.multiplicity: is_value True provide_value True value 4 126s Adding _refln.f_complex, found pre-existing names: ['_refln.index_h', '_refln.form_factor_table', '_refln.index_k', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.index_l', '_refln.f_meas'] 126s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 126s _refln.f_complex: is_value True provide_value True value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 126s 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']} 127s Set _refln.f_complex to derived value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)]x 127s Function passed variables (-24.483011935688957-0.14531513873147306j) 127s Function passed variables (-32.10013070476692-0.022105624142555236j) 127s Function passed variables (6.968572973478574+0.03567944175180271j) 127s Adding _refln.f_calc, found pre-existing names: ['_refln.index_h', '_refln.form_factor_table', '_refln.index_k', '_refln.f_complex', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.index_l', '_refln.f_meas'] 127s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 127s _refln.f_calc: is_value True provide_value False value [24.483443179680272, 32.10013831623999, 6.968664313142063] 127s Turning [24.483443179680272, 32.10013831623999, 6.968664313142063] into string 127s 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']} 127s Set _refln.F_calc to derived value [24.483443179680272, 32.10013831623999, 6.968664313142063] 127s Result: [24.483443179680272, 32.10013831623999, 6.968664313142063] Target: ['23.993', '32.058', '6.604'] 127s CIF_CORE3.0.06 is a DDLm dictionary 127s Import mode All applied to following frames 127s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 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.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 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.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 127s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 127s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 127s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 128s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 128s Doing full dictionary initialisation 128s Target id: _refln.d_spacing 128s Target id: _cell.reciprocal_angle_beta 128s Found explicit loop category alias: c for cell 128s Target id: _atom_site.site_symmetry_multiplicity 128s Found explicit loop category alias: a for atom_site 128s Target id: _diffrn_reflns.limit_min 128s Found explicit loop category alias: t for diffrn_reflns 128s Target id: _refine_ls.f_calc_precision 128s Target id: _atom_type_scat.hi_ang_fox_coeffs 128s Found explicit loop category alias: t for atom_type_scat 128s Target id: _exptl_crystal.density_diffrn 128s Target id: _cell.reciprocal_angle_alpha 128s Found explicit loop category alias: c for cell 128s Target id: _atom_sites_cartn_transform.mat_12 128s Target id: _space_group_symop.rt 128s Target id: _atom_sites_cartn_transform.mat_31 128s Target id: _diffrn_standard_refln.hkl 128s Found explicit loop category alias: d for diffrn_standard_refln 128s Target id: _refln.b_calc 128s Target id: _reflns.limit_max 128s Found explicit loop category alias: t for reflns 128s Target id: _atom_sites_cartn_transform.vector 128s Target id: _atom_sites_cartn_transform.mat_11 128s Target id: _cell.orthogonal_matrix 128s Found explicit loop category alias: c for cell 128s Target id: _atom_site.tensor_beta 128s Found explicit loop category alias: a for atom_site 128s Target id: _atom_type_scat.cromer_mann_coeffs 128s Found explicit loop category alias: t for atom_type_scat 128s Target id: _atom_site_aniso.matrix_u 128s Found explicit loop category alias: a for atom_site_aniso 128s Target id: _atom_type_scat.dispersion_real 128s Found explicit loop category alias: q for atom_type_scat 128s Target id: _refln.f_squared_meas_su 128s Target id: _refln.b_meas 128s Target id: _diffrn_reflns_transf_matrix.tij 128s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 128s Target id: _display_colour.rgb 128s Found explicit loop category alias: c for display_colour 128s Target id: _atom_site.type_symbol 128s Target id: _refln.form_factor_table 128s Found explicit loop category alias: r for refln 128s Target id: _refine_ls.r_factor_all 128s Target id: _refine_diff.density_rms 128s Target id: _atom_type.key 128s Target id: _model_site.adp_matrix_beta 128s Found explicit loop category alias: m for model_site 128s Set sub_subject to atom_site 128s Set sub_subject to space_group_symop 128s Target id: _atom_sites_cartn_transform.mat_21 128s Target id: _model_site.radius_bond 128s Found explicit loop category alias: m for model_site 128s Found category used as item tag: subscribing 128s Set sub_subject to atom_type 128s Target id: _cell.reciprocal_vector_b 128s Found explicit loop category alias: c for cell 128s Target id: _cell.convert_uiso_to_uij 128s Found explicit loop category alias: c for cell 128s Target id: _geom_angle.value 128s Found explicit loop category alias: a for geom_angle 128s Found category used as item tag: subscribing 128s Set sub_subject to atom_site 128s Target id: _refln.f_meas_su 128s Target id: _cell.reciprocal_length_a 128s Target id: _cell.metric_tensor 128s Found explicit loop category alias: c for cell 128s Target id: _model_site.type_symbol 128s Target id: _space_group.crystal_system 128s Target id: _model_site.adp_eigen_system 128s Target id: _diffrn_orient_refln.hkl 128s Found explicit loop category alias: a for diffrn_orient_refln 128s Target id: _atom_site.cartn_xyz 128s Found explicit loop category alias: a for atom_site 128s Target id: _atom_site_aniso.type_symbol 128s Target id: _model_site.cartn_xyz 128s Found explicit loop category alias: m for model_site 128s Target id: _cell.vector_a 128s Target id: _geom_hbond.angle_dha 128s Found explicit loop category alias: a for geom_hbond 128s Found category used as item tag: subscribing 128s Set sub_subject to atom_site 128s Target id: _refln.phase_calc 128s Target id: _atom_type.number_in_cell 128s Found explicit loop category alias: t for atom_type 128s Target id: _refln.f_complex 128s Found explicit loop category alias: r for refln 128s Found category used as item tag: subscribing 128s Set sub_subject to atom_type_scat 128s Target id: _space_group.multiplicity 128s Target id: model_site 128s Found category used as item tag: subscribing 128s Set sub_subject to atom_type 128s Found category used as item tag: subscribing 128s Set sub_subject to atom_type 128s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 128s atomlist = list() 128s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 128s print('names in cat = %s' % repr(__pyallitems)) 128s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 128s print('names in cat -> %s' % repr(__pycitems)) 128s if len(__pycitems)==0: 128s __pydummy = ciffile['_atom_site.label'] 128s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 128s print('After category creation, names in cat ->' + repr(__pycitems)) 128s 128s __loop_range1 = range(len(ciffile[__pycitems[0]])) 128s for __pi1 in __loop_range1: 128s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 128s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 128s 128s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 128s 128s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 128s 128s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 128s 128s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 128s 128s 128s molelist = list() 128s dmin = ciffile['_geom.bond_distance_min'] 128s m = 0 128s n = 0 128s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 128s if m1!=0: 128s continue 128s 128s m = drel_runtime.aug_add(m,1) 128s 128s n = drel_runtime.aug_add(n,1) 128s 128s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 128s 128s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 128s 128s while True: 128s connect = "no" 128s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 128s if m2!=m: 128s continue 128s 128s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 128s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 128s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 128s print('names in cat = %s' % repr(__pyallitems)) 128s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 128s print('names in cat -> %s' % repr(__pycitems)) 128s if len(__pycitems)==0: 128s __pydummy = ciffile['_space_group_symop.id'] 128s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 128s print('After category creation, names in cat ->' + repr(__pycitems)) 128s 128s __loop_range2 = range(len(ciffile[__pycitems[0]])) 128s for ns in __loop_range2: 128s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 128s bxyz,tran = Closest( axyz,a2,ciffile) 128s 128s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 128s 128s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 128s 128s if d>dmin and d %s' % repr(__pycitems)) 128s if len(__pycitems)==0: 128s __pydummy = ciffile['_model_site.label'] 128s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 128s print('After category creation, names in cat ->' + repr(__pycitems)) 128s 128s __loop_range1 = range(len(ciffile[__pycitems[0]])) 128s for i in __loop_range1: 128s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 128s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 128s print('names in cat = %s' % repr(__pyallitems)) 128s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 128s print('names in cat -> %s' % repr(__pycitems)) 128s if len(__pycitems)==0: 128s __pydummy = ciffile['_model_site.label'] 128s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 128s print('After category creation, names in cat ->' + repr(__pycitems)) 128s 128s __loop_range2 = range(len(ciffile[__pycitems[0]])) 128s for j in __loop_range2: 128s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 128s continue 128s 128s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 128s 128s d1 = numpy.linalg.norm( v1) 128s 128s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 128s continue 128s 128s 128s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 128s 128s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 128s print('names in cat = %s' % repr(__pyallitems)) 128s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 128s print('names in cat -> %s' % repr(__pycitems)) 128s if len(__pycitems)==0: 128s __pydummy = ciffile['_model_site.label'] 128s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 128s print('After category creation, names in cat ->' + repr(__pycitems)) 128s 128s __loop_range3 = range(len(ciffile[__pycitems[0]])) 128s __loop_range3 = [a for a in __loop_range3 if a > j] 128s for k in __loop_range3: 128s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 128s continue 128s 128s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 128s 128s d2 = numpy.linalg.norm( v2) 128s 128s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 128s continue 128s 128s 128s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 128s 128s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 128s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 128s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 128s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 128s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 128s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 128s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 128s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 128s 128s 128s 128s 128s 128s 128s 128s 128s Target id: _space_group_symop.r 128s Target id: _atom_site.fract_xyz 128s Found explicit loop category alias: a for atom_site 128s Target id: _refln.hkl 128s Found explicit loop category alias: r for refln 128s Target id: _cell.reciprocal_length_b 128s Target id: _model_site.fract_xyz 128s Found explicit loop category alias: m for model_site 128s Found category used as item tag: subscribing 128s Set sub_subject to atom_site 128s Target id: _cell.reciprocal_length_c 128s Target id: _cell.reciprocal_orthogonal_matrix 128s Target id: _cell.reciprocal_metric_tensor 128s Found explicit loop category alias: c for cell 128s Target id: _cell.vector_c 128s Target id: _refln.sin_theta_over_lambda 128s Found explicit loop category alias: r for refln 128s Target id: _cell.reciprocal_vector_c 128s Found explicit loop category alias: c for cell 128s Target id: _atom_sites_cartn_transform.mat_23 128s Target id: _space_group_symop.seitz_matrix 128s Target id: _atom_sites_cartn_transform.matrix 128s Target id: _cell.vector_b 128s Target id: _exptl_crystal.colour 128s Target id: _geom_hbond.distance_da 128s Found explicit loop category alias: g for geom_hbond 128s Found category used as item tag: subscribing 128s Set sub_subject to atom_site 128s Found category used as item tag: subscribing 128s Set sub_subject to atom_site 128s Target id: _atom_type.radius_contact 128s Target id: _refine_diff.density_max 128s Target id: geom_bond 128s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 128s dmin = ciffile['_geom.bond_distance_min'] 128s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 128s print('names in cat = %s' % repr(__pyallitems)) 128s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 128s print('names in cat -> %s' % repr(__pycitems)) 128s if len(__pycitems)==0: 128s __pydummy = ciffile['_model_site.label'] 128s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 128s print('After category creation, names in cat ->' + repr(__pycitems)) 128s 128s __loop_range1 = range(len(ciffile[__pycitems[0]])) 128s for i in __loop_range1: 128s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 128s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 128s print('names in cat = %s' % repr(__pyallitems)) 128s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 128s print('names in cat -> %s' % repr(__pycitems)) 128s if len(__pycitems)==0: 128s __pydummy = ciffile['_model_site.label'] 128s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 128s print('After category creation, names in cat ->' + repr(__pycitems)) 128s 128s __loop_range2 = range(len(ciffile[__pycitems[0]])) 128s for j in __loop_range2: 128s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 128s continue 128s 128s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 128s 128s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 128s continue 128s 128s 128s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 128s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 128s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 128s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 128s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 128s 128s 128s 128s 128s 128s 128s Target id: _diffrn_refln.hkl 128s Found explicit loop category alias: a for diffrn_refln 128s Target id: _cell.atomic_mass 128s Target id: _atom_type_scat.dispersion_imag 128s Found explicit loop category alias: q for atom_type_scat 128s Target id: _atom_sites_cartn_transform.mat_22 128s Target id: _geom_hbond.distance_ha 128s Found explicit loop category alias: g for geom_hbond 128s Found category used as item tag: subscribing 128s Set sub_subject to atom_site 128s Found category used as item tag: subscribing 128s Set sub_subject to atom_site 128s Target id: _reflns_shell.d_res_limits 128s Found explicit loop category alias: s for reflns_shell 128s Target id: _cell.convert_uij_to_betaij 128s Found explicit loop category alias: c for cell 128s Target id: _cell.reciprocal_angle_gamma 128s Found explicit loop category alias: c for cell 128s Target id: _refln.f_squared_calc 128s Target id: _refln.f_squared_meas 128s Target id: _refln.a_calc 128s Target id: _space_group_symop.t 128s Target id: _cell.volume 128s Found explicit loop category alias: c for cell 128s Target id: _atom_sites_fract_transform.matrix 128s Found explicit loop category alias: a for atom_sites_fract_transform 128s Target id: _refine_diff.density_min 128s Target id: _model_site.radius_contact 128s Found explicit loop category alias: m for model_site 128s Found category used as item tag: subscribing 128s Set sub_subject to atom_type 128s Target id: _atom_sites_cartn_transform.mat_32 128s Target id: _reflns.limit_min 128s Found explicit loop category alias: t for reflns 128s Target id: atom_type 128s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 128s typelist = list() 128s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 128s print('names in cat = %s' % repr(__pyallitems)) 128s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 128s print('names in cat -> %s' % repr(__pycitems)) 128s if len(__pycitems)==0: 128s __pydummy = ciffile['_atom_site.label'] 128s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 128s print('After category creation, names in cat ->' + repr(__pycitems)) 128s 128s __loop_range1 = range(len(ciffile[__pycitems[0]])) 128s for __pi1 in __loop_range1: 128s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 128s if type not in typelist: 128s typelist = drel_runtime.aug_append(typelist,type) 128s 128s 128s 128s for type in copy(typelist): 128s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 128s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 128s 128s 128s 128s Target id: _geom_contact.distance 128s Found explicit loop category alias: c for geom_contact 128s Found category used as item tag: subscribing 128s Set sub_subject to atom_site 128s Target id: _exptl_crystal.f_000 128s Target id: _atom_type_scat.dispersion 128s Found explicit loop category alias: s for atom_type_scat 128s Target id: geom_torsion 128s Syntax error at position 1410, line 59259 token =, value = 128s Surrounding text: .atom_site_label_1 = m1.label 128s .atom_site_label_2 *= m2.label 128s .atom_site_label_3 = m3.label 128s 128s Syntax error in method for geom_torsion; leaving as is 128s ("", 'SyntaxError()') 128s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 128s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 128s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 128s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 128s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 128s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 128s tok = call_errorfunc(self.errorfunc, errtoken, self) 128s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 128s r = errorfunc(token) 128s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 128s raise SyntaxError 128s None 128s Target id: _diffrn_reflns.limit_max 128s Found explicit loop category alias: t for diffrn_reflns 128s Target id: _atom_sites_cartn_transform.mat_13 128s Target id: _geom_bond.distance 128s Found explicit loop category alias: b for geom_bond 128s Found category used as item tag: subscribing 128s Set sub_subject to atom_site 128s Target id: _atom_site_aniso.matrix_b 128s Found explicit loop category alias: a for atom_site_aniso 128s Target id: _space_group_symop.id 128s Target id: _refln.f_meas 128s Target id: _cell_measurement_refln.hkl 128s Found explicit loop category alias: c for cell_measurement_refln 128s Target id: _geom_hbond.distance_dh 128s Found explicit loop category alias: g for geom_hbond 128s Found category used as item tag: subscribing 128s Set sub_subject to atom_site 128s Found category used as item tag: subscribing 128s Set sub_subject to atom_site 128s Target id: _exptl_crystal_face.hkl 128s Found explicit loop category alias: f for exptl_crystal_face 128s Target id: _atom_sites_fract_transform.vector 128s Found explicit loop category alias: t for atom_sites_fract_transform 128s Target id: _diffrn_orient_matrix.ubij 128s Found explicit loop category alias: o for diffrn_orient_matrix 128s Target id: _refln.intensity_calc 128s Target id: geom_contact 128s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 128s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 128s print('names in cat = %s' % repr(__pyallitems)) 128s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 128s print('names in cat -> %s' % repr(__pycitems)) 128s if len(__pycitems)==0: 128s __pydummy = ciffile['_model_site.label'] 128s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 128s print('After category creation, names in cat ->' + repr(__pycitems)) 128s 128s __loop_range1 = range(len(ciffile[__pycitems[0]])) 128s for __pi1 in __loop_range1: 128s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 128s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 128s 128s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 128s print('names in cat = %s' % repr(__pyallitems)) 128s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 128s print('names in cat -> %s' % repr(__pycitems)) 128s if len(__pycitems)==0: 128s __pydummy = ciffile['_model_site.label'] 128s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 128s print('After category creation, names in cat ->' + repr(__pycitems)) 128s 128s __loop_range2 = range(len(ciffile[__pycitems[0]])) 128s for __pi2 in __loop_range2: 128s if ciffile["_model_site.symop"][__pi2]!='1_555': 128s continue 128s 128s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 128s 128s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 128s 128s label = ciffile["_model_site.label"][__pi2] 128s 128s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 128s print('names in cat = %s' % repr(__pyallitems)) 128s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 128s print('names in cat -> %s' % repr(__pycitems)) 128s if len(__pycitems)==0: 128s __pydummy = ciffile['_space_group_symop.id'] 128s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 128s print('After category creation, names in cat ->' + repr(__pycitems)) 128s 128s __loop_range3 = range(len(ciffile[__pycitems[0]])) 128s for ns in __loop_range3: 128s 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]) 128s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 128s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 128s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 128s tran = list( StarList([i,j,k])) 128s bxyz = drel_runtime.drel_add(axyz,tran) 128s 128s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 128s 128s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 128s 128s if dradc: 128s continue 128s 128s 128s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 128s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 128s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 128s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 128s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 128s 128s 128s 128s 128s 128s 128s 128s 128s 128s 128s 129s . 129s Target id: _atom_sites_cartn_transform.mat_33 129s 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 }"] 129s 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 }'] 129s 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 }"] 129s 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 }"] 129s 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 }'] 129s 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 }'] 129s 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 }"] 129s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 129s def SymLat (s,ciffile): 129s if s[0]==' ': 129s v = StarList([5,5,5]) 129s 129s else: 129s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 129s 129s SymLat = numpy.subtract(v,5) 129s 129s 129s return SymLat 129s 129s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 129s def SeitzFromJones (j,ciffile): 129s joneschrs = "123456xyz/,+- " 129s 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') 129s 129s axis = 0 129s 129s sign = 1 129s 129s inum = 0 129s 129s for i in range(0,numpy.subtract(len( j),1)+1,1): 129s c = j[i] 129s if c not in joneschrs: 129s print( 'illegal char in symmetry xyz') 129s 129s 129s if c==' ': 129s continue 129s 129s 129s if c==',': 129s axis = drel_runtime.aug_add(axis,1) 129s inum = 0 129s 129s sign = 1 129s 129s 129s elif c=='+': 129s sign = drel_runtime.drel_dot(+1,1) 129s 129s elif c=='-': 129s sign = drel_runtime.drel_dot(-1,1) 129s 129s elif c=='x': 129s s[axis,0] = sign 129s 129s elif c=='y': 129s s[axis,1] = sign 129s 129s elif c=='z': 129s s[axis,2] = sign 129s 129s else: 129s if inum==0: 129s m = int( c) 129s 129s if inum==1 and c!='/': 129s print( 'illegal num in symmetry xyz') 129s 129s 129s if inum==2: 129s n = int( c) 129s if n==5: 129s print( 'illegal translation in symmetry xyz') 129s 129s 129s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 129s 129s sign = 1 129s 129s 129s 129s inum = drel_runtime.aug_add(inum,1) 129s 129s 129s 129s 129s 129s SeitzFromJones = s 129s 129s 129s return SeitzFromJones 129s 129s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 129s def Symop (n,t,ciffile): 129s d = drel_runtime.drel_add(t,5) 129s 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])) 129s 129s 129s return Symop 129s 129s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 129s def SymKey (s,ciffile): 129s if s=='.': 129s n = 1 129s 129s else: 129s n = int( s[0]) 129s 129s SymKey = n 129s 129s 129s return SymKey 129s 129s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 129s def Closest (v,w,ciffile): 129s d = numpy.subtract(v,w) 129s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 129s 129s Closest = list( [drel_runtime.drel_add(v,t),t]) 129s 129s 129s return Closest 129s 129s Set sub_subject to space_group_symop 129s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 129s def SymEquiv (c,x,ciffile): 129s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 129s 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)) 129s 129s 129s return SymEquiv 129s 129s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 129s def AtomType (s,ciffile): 129s m = len( s) 129s n = 1 129s 129s if m>1 and s[1] not in '0123456789': 129s n = 2 129s 129s 129s if m>2 and s[2] in '+-': 129s n = 3 129s 129s 129s if m>3 and s[3] in '+-': 129s n = 4 129s 129s 129s AtomType = s[0:n] 129s 129s 129s return AtomType 129s 129s CIF_CORE3.0.06 is a DDLm dictionary 129s Import mode All applied to following frames 129s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 129s TEMPL_ATTR1.4.08 is a DDLm dictionary 129s Import mode All applied to following frames 129s [] 129s Loopable cats:[] 129s Expansion list:{} 129s Expansion cat/obj values: {} 129s Keys for categories{} 129s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 129s COM_VAL1.4.05 is a DDLm dictionary 129s Import mode All applied to following frames 129s [] 129s Loopable cats:[] 129s Expansion list:{} 129s Expansion cat/obj values: {} 129s Keys for categories{} 129s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 129s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 129s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 129s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 129s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 129s Doing full dictionary initialisation 129s Target id: _refln.d_spacing 129s Target id: _cell.reciprocal_angle_beta 129s Found explicit loop category alias: c for cell 129s Target id: _atom_site.site_symmetry_multiplicity 129s Found explicit loop category alias: a for atom_site 129s Target id: _diffrn_reflns.limit_min 129s Found explicit loop category alias: t for diffrn_reflns 129s Target id: _refine_ls.f_calc_precision 129s Target id: _atom_type_scat.hi_ang_fox_coeffs 129s Found explicit loop category alias: t for atom_type_scat 129s Target id: _exptl_crystal.density_diffrn 129s Target id: _cell.reciprocal_angle_alpha 129s Found explicit loop category alias: c for cell 129s Target id: _atom_sites_cartn_transform.mat_12 129s Target id: _space_group_symop.rt 129s Target id: _atom_sites_cartn_transform.mat_31 129s Target id: _diffrn_standard_refln.hkl 129s Found explicit loop category alias: d for diffrn_standard_refln 129s Target id: _refln.b_calc 129s Target id: _reflns.limit_max 129s Found explicit loop category alias: t for reflns 129s Target id: _atom_sites_cartn_transform.vector 129s Target id: _atom_sites_cartn_transform.mat_11 129s Target id: _cell.orthogonal_matrix 129s Found explicit loop category alias: c for cell 129s Target id: _atom_site.tensor_beta 129s Found explicit loop category alias: a for atom_site 129s Target id: _atom_type_scat.cromer_mann_coeffs 129s Found explicit loop category alias: t for atom_type_scat 129s Target id: _atom_site_aniso.matrix_u 129s Found explicit loop category alias: a for atom_site_aniso 129s Target id: _atom_type_scat.dispersion_real 129s Found explicit loop category alias: q for atom_type_scat 129s Target id: _refln.f_squared_meas_su 129s Target id: _refln.b_meas 129s Target id: _diffrn_reflns_transf_matrix.tij 129s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 129s Target id: _display_colour.rgb 129s Found explicit loop category alias: c for display_colour 129s Target id: _atom_site.type_symbol 129s Target id: _refln.form_factor_table 129s Found explicit loop category alias: r for refln 129s Target id: _refine_ls.r_factor_all 129s Target id: _refine_diff.density_rms 129s Target id: _atom_type.key 129s Target id: _model_site.adp_matrix_beta 129s Found explicit loop category alias: m for model_site 129s Set sub_subject to atom_site 129s Set sub_subject to space_group_symop 129s Target id: _atom_sites_cartn_transform.mat_21 129s Target id: _model_site.radius_bond 129s Found explicit loop category alias: m for model_site 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_type 129s Target id: _cell.reciprocal_vector_b 129s Found explicit loop category alias: c for cell 129s Target id: _cell.convert_uiso_to_uij 129s Found explicit loop category alias: c for cell 129s Target id: _geom_angle.value 129s Found explicit loop category alias: a for geom_angle 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_site 129s Target id: _refln.f_meas_su 129s Target id: _cell.reciprocal_length_a 129s Target id: _cell.metric_tensor 129s Found explicit loop category alias: c for cell 129s Target id: _model_site.type_symbol 129s Target id: _space_group.crystal_system 129s Target id: _model_site.adp_eigen_system 129s Target id: _diffrn_orient_refln.hkl 129s Found explicit loop category alias: a for diffrn_orient_refln 129s Target id: _atom_site.cartn_xyz 129s Found explicit loop category alias: a for atom_site 129s Target id: _atom_site_aniso.type_symbol 129s Target id: _model_site.cartn_xyz 129s Found explicit loop category alias: m for model_site 129s Target id: _cell.vector_a 129s Target id: _geom_hbond.angle_dha 129s Found explicit loop category alias: a for geom_hbond 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_site 129s Target id: _refln.phase_calc 129s Target id: _atom_type.number_in_cell 129s Found explicit loop category alias: t for atom_type 129s Target id: _refln.f_complex 129s Found explicit loop category alias: r for refln 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_type_scat 129s Target id: _space_group.multiplicity 129s Target id: model_site 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_type 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_type 129s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 129s atomlist = list() 129s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_atom_site.label'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range1 = range(len(ciffile[__pycitems[0]])) 129s for __pi1 in __loop_range1: 129s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 129s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 129s 129s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 129s 129s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 129s 129s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 129s 129s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 129s 129s 129s molelist = list() 129s dmin = ciffile['_geom.bond_distance_min'] 129s m = 0 129s n = 0 129s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 129s if m1!=0: 129s continue 129s 129s m = drel_runtime.aug_add(m,1) 129s 129s n = drel_runtime.aug_add(n,1) 129s 129s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 129s 129s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 129s 129s while True: 129s connect = "no" 129s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 129s if m2!=m: 129s continue 129s 129s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 129s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 129s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_space_group_symop.id'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range2 = range(len(ciffile[__pycitems[0]])) 129s for ns in __loop_range2: 129s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 129s bxyz,tran = Closest( axyz,a2,ciffile) 129s 129s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 129s 129s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 129s 129s if d>dmin and d %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_model_site.label'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range1 = range(len(ciffile[__pycitems[0]])) 129s for i in __loop_range1: 129s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 129s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_model_site.label'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range2 = range(len(ciffile[__pycitems[0]])) 129s for j in __loop_range2: 129s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 129s continue 129s 129s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 129s 129s d1 = numpy.linalg.norm( v1) 129s 129s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 129s continue 129s 129s 129s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 129s 129s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_model_site.label'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range3 = range(len(ciffile[__pycitems[0]])) 129s __loop_range3 = [a for a in __loop_range3 if a > j] 129s for k in __loop_range3: 129s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 129s continue 129s 129s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 129s 129s d2 = numpy.linalg.norm( v2) 129s 129s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 129s continue 129s 129s 129s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 129s 129s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 129s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 129s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 129s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 129s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 129s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 129s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 129s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 129s 129s 129s 129s 129s 129s 129s 129s 129s Target id: _space_group_symop.r 129s Target id: _atom_site.fract_xyz 129s Found explicit loop category alias: a for atom_site 129s Target id: _refln.hkl 129s Found explicit loop category alias: r for refln 129s Target id: _cell.reciprocal_length_b 129s Target id: _model_site.fract_xyz 129s Found explicit loop category alias: m for model_site 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_site 129s Target id: _cell.reciprocal_length_c 129s Target id: _cell.reciprocal_orthogonal_matrix 129s Target id: _cell.reciprocal_metric_tensor 129s Found explicit loop category alias: c for cell 129s Target id: _cell.vector_c 129s Target id: _refln.sin_theta_over_lambda 129s Found explicit loop category alias: r for refln 129s Target id: _cell.reciprocal_vector_c 129s Found explicit loop category alias: c for cell 129s Target id: _atom_sites_cartn_transform.mat_23 129s Target id: _space_group_symop.seitz_matrix 129s Target id: _atom_sites_cartn_transform.matrix 129s Target id: _cell.vector_b 129s Target id: _exptl_crystal.colour 129s Target id: _geom_hbond.distance_da 129s Found explicit loop category alias: g for geom_hbond 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_site 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_site 129s Target id: _atom_type.radius_contact 129s Target id: _refine_diff.density_max 129s Target id: geom_bond 129s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 129s dmin = ciffile['_geom.bond_distance_min'] 129s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_model_site.label'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range1 = range(len(ciffile[__pycitems[0]])) 129s for i in __loop_range1: 129s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 129s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_model_site.label'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range2 = range(len(ciffile[__pycitems[0]])) 129s for j in __loop_range2: 129s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 129s continue 129s 129s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 129s 129s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 129s continue 129s 129s 129s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 129s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 129s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 129s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 129s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 129s 129s 129s 129s 129s 129s 129s Target id: _diffrn_refln.hkl 129s Found explicit loop category alias: a for diffrn_refln 129s Target id: _cell.atomic_mass 129s Target id: _atom_type_scat.dispersion_imag 129s Found explicit loop category alias: q for atom_type_scat 129s Target id: _atom_sites_cartn_transform.mat_22 129s Target id: _geom_hbond.distance_ha 129s Found explicit loop category alias: g for geom_hbond 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_site 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_site 129s Target id: _reflns_shell.d_res_limits 129s Found explicit loop category alias: s for reflns_shell 129s Target id: _cell.convert_uij_to_betaij 129s Found explicit loop category alias: c for cell 129s Target id: _cell.reciprocal_angle_gamma 129s Found explicit loop category alias: c for cell 129s Target id: _refln.f_squared_calc 129s Target id: _refln.f_squared_meas 129s Target id: _refln.a_calc 129s Target id: _space_group_symop.t 129s Target id: _cell.volume 129s Found explicit loop category alias: c for cell 129s Target id: _atom_sites_fract_transform.matrix 129s Found explicit loop category alias: a for atom_sites_fract_transform 129s Target id: _refine_diff.density_min 129s Target id: _model_site.radius_contact 129s Found explicit loop category alias: m for model_site 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_type 129s Target id: _atom_sites_cartn_transform.mat_32 129s Target id: _reflns.limit_min 129s Found explicit loop category alias: t for reflns 129s Target id: atom_type 129s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 129s typelist = list() 129s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_atom_site.label'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range1 = range(len(ciffile[__pycitems[0]])) 129s for __pi1 in __loop_range1: 129s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 129s if type not in typelist: 129s typelist = drel_runtime.aug_append(typelist,type) 129s 129s 129s 129s for type in copy(typelist): 129s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 129s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 129s 129s 129s 129s Target id: _geom_contact.distance 129s Found explicit loop category alias: c for geom_contact 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_site 129s Target id: _exptl_crystal.f_000 129s Target id: _atom_type_scat.dispersion 129s Found explicit loop category alias: s for atom_type_scat 129s Target id: geom_torsion 129s Syntax error at position 1410, line 65313 token =, value = 129s Surrounding text: .atom_site_label_1 = m1.label 129s .atom_site_label_2 *= m2.label 129s .atom_site_label_3 = m3.label 129s 129s Syntax error in method for geom_torsion; leaving as is 129s ("", 'SyntaxError()') 129s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 129s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 129s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 129s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 129s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 129s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 129s tok = call_errorfunc(self.errorfunc, errtoken, self) 129s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 129s r = errorfunc(token) 129s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 129s raise SyntaxError 129s None 129s Target id: _diffrn_reflns.limit_max 129s Found explicit loop category alias: t for diffrn_reflns 129s Target id: _atom_sites_cartn_transform.mat_13 129s Target id: _geom_bond.distance 129s Found explicit loop category alias: b for geom_bond 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_site 129s Target id: _atom_site_aniso.matrix_b 129s Found explicit loop category alias: a for atom_site_aniso 129s Target id: _space_group_symop.id 129s Target id: _refln.f_meas 129s Target id: _cell_measurement_refln.hkl 129s Found explicit loop category alias: c for cell_measurement_refln 129s Target id: _geom_hbond.distance_dh 129s Found explicit loop category alias: g for geom_hbond 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_site 129s Found category used as item tag: subscribing 129s Set sub_subject to atom_site 129s Target id: _exptl_crystal_face.hkl 129s Found explicit loop category alias: f for exptl_crystal_face 129s Target id: _atom_sites_fract_transform.vector 129s Found explicit loop category alias: t for atom_sites_fract_transform 129s Target id: _diffrn_orient_matrix.ubij 129s Found explicit loop category alias: o for diffrn_orient_matrix 129s Target id: _refln.intensity_calc 129s Target id: geom_contact 129s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 129s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_model_site.label'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range1 = range(len(ciffile[__pycitems[0]])) 129s for __pi1 in __loop_range1: 129s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 129s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 129s 129s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_model_site.label'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range2 = range(len(ciffile[__pycitems[0]])) 129s for __pi2 in __loop_range2: 129s if ciffile["_model_site.symop"][__pi2]!='1_555': 129s continue 129s 129s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 129s 129s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 129s 129s label = ciffile["_model_site.label"][__pi2] 129s 129s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 129s print('names in cat = %s' % repr(__pyallitems)) 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('names in cat -> %s' % repr(__pycitems)) 129s if len(__pycitems)==0: 129s __pydummy = ciffile['_space_group_symop.id'] 129s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 129s print('After category creation, names in cat ->' + repr(__pycitems)) 129s 129s __loop_range3 = range(len(ciffile[__pycitems[0]])) 129s for ns in __loop_range3: 129s 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]) 129s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 129s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 129s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 129s tran = list( StarList([i,j,k])) 129s bxyz = drel_runtime.drel_add(axyz,tran) 129s 129s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 129s 129s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 129s 129s if dradc: 129s continue 129s 129s 129s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 129s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 129s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 129s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 129s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 129s 129s 129s 129s 129s 129s 129s 129s 129s 129s 129s 131s . 131s Target id: _atom_sites_cartn_transform.mat_33 131s 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 }"] 131s 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 }'] 131s 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 }"] 131s 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 }"] 131s 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 }'] 131s 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 }'] 131s 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 }"] 131s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 131s def SymLat (s,ciffile): 131s if s[0]==' ': 131s v = StarList([5,5,5]) 131s 131s else: 131s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 131s 131s SymLat = numpy.subtract(v,5) 131s 131s 131s return SymLat 131s 131s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 131s def SeitzFromJones (j,ciffile): 131s joneschrs = "123456xyz/,+- " 131s 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') 131s 131s axis = 0 131s 131s sign = 1 131s 131s inum = 0 131s 131s for i in range(0,numpy.subtract(len( j),1)+1,1): 131s c = j[i] 131s if c not in joneschrs: 131s print( 'illegal char in symmetry xyz') 131s 131s 131s if c==' ': 131s continue 131s 131s 131s if c==',': 131s axis = drel_runtime.aug_add(axis,1) 131s inum = 0 131s 131s sign = 1 131s 131s 131s elif c=='+': 131s sign = drel_runtime.drel_dot(+1,1) 131s 131s elif c=='-': 131s sign = drel_runtime.drel_dot(-1,1) 131s 131s elif c=='x': 131s s[axis,0] = sign 131s 131s elif c=='y': 131s s[axis,1] = sign 131s 131s elif c=='z': 131s s[axis,2] = sign 131s 131s else: 131s if inum==0: 131s m = int( c) 131s 131s if inum==1 and c!='/': 131s print( 'illegal num in symmetry xyz') 131s 131s 131s if inum==2: 131s n = int( c) 131s if n==5: 131s print( 'illegal translation in symmetry xyz') 131s 131s 131s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 131s 131s sign = 1 131s 131s 131s 131s inum = drel_runtime.aug_add(inum,1) 131s 131s 131s 131s 131s 131s SeitzFromJones = s 131s 131s 131s return SeitzFromJones 131s 131s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 131s def Symop (n,t,ciffile): 131s d = drel_runtime.drel_add(t,5) 131s 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])) 131s 131s 131s return Symop 131s 131s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 131s def SymKey (s,ciffile): 131s if s=='.': 131s n = 1 131s 131s else: 131s n = int( s[0]) 131s 131s SymKey = n 131s 131s 131s return SymKey 131s 131s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 131s def Closest (v,w,ciffile): 131s d = numpy.subtract(v,w) 131s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 131s 131s Closest = list( [drel_runtime.drel_add(v,t),t]) 131s 131s 131s return Closest 131s 131s Set sub_subject to space_group_symop 131s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 131s def SymEquiv (c,x,ciffile): 131s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 131s 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)) 131s 131s 131s return SymEquiv 131s 131s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 131s def AtomType (s,ciffile): 131s m = len( s) 131s n = 1 131s 131s if m>1 and s[1] not in '0123456789': 131s n = 2 131s 131s 131s if m>2 and s[2] in '+-': 131s n = 3 131s 131s 131s if m>3 and s[3] in '+-': 131s n = 4 131s 131s 131s AtomType = s[0:n] 131s 131s 131s return AtomType 131s 131s CIF_CORE3.0.06 is a DDLm dictionary 131s Import mode All applied to following frames 131s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 131s TEMPL_ATTR1.4.08 is a DDLm dictionary 131s Import mode All applied to following frames 131s [] 131s Loopable cats:[] 131s Expansion list:{} 131s Expansion cat/obj values: {} 131s Keys for categories{} 131s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 131s COM_VAL1.4.05 is a DDLm dictionary 131s Import mode All applied to following frames 131s [] 131s Loopable cats:[] 131s Expansion list:{} 131s Expansion cat/obj values: {} 131s Keys for categories{} 131s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 131s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 131s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 131s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 131s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 131s Doing full dictionary initialisation 131s Target id: _refln.d_spacing 131s Target id: _cell.reciprocal_angle_beta 131s Found explicit loop category alias: c for cell 131s Target id: _atom_site.site_symmetry_multiplicity 131s Found explicit loop category alias: a for atom_site 131s Target id: _diffrn_reflns.limit_min 131s Found explicit loop category alias: t for diffrn_reflns 131s Target id: _refine_ls.f_calc_precision 131s Target id: _atom_type_scat.hi_ang_fox_coeffs 131s Found explicit loop category alias: t for atom_type_scat 131s Target id: _exptl_crystal.density_diffrn 131s Target id: _cell.reciprocal_angle_alpha 131s Found explicit loop category alias: c for cell 131s Target id: _atom_sites_cartn_transform.mat_12 131s Target id: _space_group_symop.rt 131s Target id: _atom_sites_cartn_transform.mat_31 131s Target id: _diffrn_standard_refln.hkl 131s Found explicit loop category alias: d for diffrn_standard_refln 131s Target id: _refln.b_calc 131s Target id: _reflns.limit_max 131s Found explicit loop category alias: t for reflns 131s Target id: _atom_sites_cartn_transform.vector 131s Target id: _atom_sites_cartn_transform.mat_11 131s Target id: _cell.orthogonal_matrix 131s Found explicit loop category alias: c for cell 131s Target id: _atom_site.tensor_beta 131s Found explicit loop category alias: a for atom_site 131s Target id: _atom_type_scat.cromer_mann_coeffs 131s Found explicit loop category alias: t for atom_type_scat 131s Target id: _atom_site_aniso.matrix_u 131s Found explicit loop category alias: a for atom_site_aniso 131s Target id: _atom_type_scat.dispersion_real 131s Found explicit loop category alias: q for atom_type_scat 131s Target id: _refln.f_squared_meas_su 131s Target id: _refln.b_meas 131s Target id: _diffrn_reflns_transf_matrix.tij 131s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 131s Target id: _display_colour.rgb 131s Found explicit loop category alias: c for display_colour 131s Target id: _atom_site.type_symbol 131s Target id: _refln.form_factor_table 131s Found explicit loop category alias: r for refln 131s Target id: _refine_ls.r_factor_all 131s Target id: _refine_diff.density_rms 131s Target id: _atom_type.key 131s Target id: _model_site.adp_matrix_beta 131s Found explicit loop category alias: m for model_site 131s Set sub_subject to atom_site 131s Set sub_subject to space_group_symop 131s Target id: _atom_sites_cartn_transform.mat_21 131s Target id: _model_site.radius_bond 131s Found explicit loop category alias: m for model_site 131s Found category used as item tag: subscribing 131s Set sub_subject to atom_type 131s Target id: _cell.reciprocal_vector_b 131s Found explicit loop category alias: c for cell 131s Target id: _cell.convert_uiso_to_uij 131s Found explicit loop category alias: c for cell 131s Target id: _geom_angle.value 131s Found explicit loop category alias: a for geom_angle 131s Found category used as item tag: subscribing 131s Set sub_subject to atom_site 131s Target id: _refln.f_meas_su 131s Target id: _cell.reciprocal_length_a 131s Target id: _cell.metric_tensor 131s Found explicit loop category alias: c for cell 131s Target id: _model_site.type_symbol 131s Target id: _space_group.crystal_system 131s Target id: _model_site.adp_eigen_system 131s Target id: _diffrn_orient_refln.hkl 131s Found explicit loop category alias: a for diffrn_orient_refln 131s Target id: _atom_site.cartn_xyz 131s Found explicit loop category alias: a for atom_site 131s Target id: _atom_site_aniso.type_symbol 131s Target id: _model_site.cartn_xyz 131s Found explicit loop category alias: m for model_site 131s Target id: _cell.vector_a 131s Target id: _geom_hbond.angle_dha 131s Found explicit loop category alias: a for geom_hbond 131s Found category used as item tag: subscribing 131s Set sub_subject to atom_site 131s Target id: _refln.phase_calc 131s Target id: _atom_type.number_in_cell 131s Found explicit loop category alias: t for atom_type 131s Target id: _refln.f_complex 131s Found explicit loop category alias: r for refln 131s Found category used as item tag: subscribing 131s Set sub_subject to atom_type_scat 131s Target id: _space_group.multiplicity 131s Target id: model_site 131s Found category used as item tag: subscribing 131s Set sub_subject to atom_type 131s Found category used as item tag: subscribing 131s Set sub_subject to atom_type 131s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 131s atomlist = list() 131s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 131s print('names in cat = %s' % repr(__pyallitems)) 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('names in cat -> %s' % repr(__pycitems)) 131s if len(__pycitems)==0: 131s __pydummy = ciffile['_atom_site.label'] 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('After category creation, names in cat ->' + repr(__pycitems)) 131s 131s __loop_range1 = range(len(ciffile[__pycitems[0]])) 131s for __pi1 in __loop_range1: 131s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 131s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 131s 131s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 131s 131s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 131s 131s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 131s 131s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 131s 131s 131s molelist = list() 131s dmin = ciffile['_geom.bond_distance_min'] 131s m = 0 131s n = 0 131s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 131s if m1!=0: 131s continue 131s 131s m = drel_runtime.aug_add(m,1) 131s 131s n = drel_runtime.aug_add(n,1) 131s 131s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 131s 131s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 131s 131s while True: 131s connect = "no" 131s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 131s if m2!=m: 131s continue 131s 131s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 131s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 131s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 131s print('names in cat = %s' % repr(__pyallitems)) 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('names in cat -> %s' % repr(__pycitems)) 131s if len(__pycitems)==0: 131s __pydummy = ciffile['_space_group_symop.id'] 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('After category creation, names in cat ->' + repr(__pycitems)) 131s 131s __loop_range2 = range(len(ciffile[__pycitems[0]])) 131s for ns in __loop_range2: 131s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 131s bxyz,tran = Closest( axyz,a2,ciffile) 131s 131s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 131s 131s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 131s 131s if d>dmin and d %s' % repr(__pycitems)) 131s if len(__pycitems)==0: 131s __pydummy = ciffile['_model_site.label'] 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('After category creation, names in cat ->' + repr(__pycitems)) 131s 131s __loop_range1 = range(len(ciffile[__pycitems[0]])) 131s for i in __loop_range1: 131s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 131s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 131s print('names in cat = %s' % repr(__pyallitems)) 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('names in cat -> %s' % repr(__pycitems)) 131s if len(__pycitems)==0: 131s __pydummy = ciffile['_model_site.label'] 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('After category creation, names in cat ->' + repr(__pycitems)) 131s 131s __loop_range2 = range(len(ciffile[__pycitems[0]])) 131s for j in __loop_range2: 131s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 131s continue 131s 131s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 131s 131s d1 = numpy.linalg.norm( v1) 131s 131s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 131s continue 131s 131s 131s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 131s 131s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 131s print('names in cat = %s' % repr(__pyallitems)) 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('names in cat -> %s' % repr(__pycitems)) 131s if len(__pycitems)==0: 131s __pydummy = ciffile['_model_site.label'] 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('After category creation, names in cat ->' + repr(__pycitems)) 131s 131s __loop_range3 = range(len(ciffile[__pycitems[0]])) 131s __loop_range3 = [a for a in __loop_range3 if a > j] 131s for k in __loop_range3: 131s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 131s continue 131s 131s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 131s 131s d2 = numpy.linalg.norm( v2) 131s 131s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 131s continue 131s 131s 131s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 131s 131s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 131s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 131s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 131s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 131s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 131s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 131s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 131s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 131s 131s 131s 131s 131s 131s 131s 131s 131s Target id: _space_group_symop.r 131s Target id: _atom_site.fract_xyz 131s Found explicit loop category alias: a for atom_site 131s Target id: _refln.hkl 131s Found explicit loop category alias: r for refln 131s Target id: _cell.reciprocal_length_b 131s Target id: _model_site.fract_xyz 131s Found explicit loop category alias: m for model_site 131s Found category used as item tag: subscribing 131s Set sub_subject to atom_site 131s Target id: _cell.reciprocal_length_c 131s Target id: _cell.reciprocal_orthogonal_matrix 131s Target id: _cell.reciprocal_metric_tensor 131s Found explicit loop category alias: c for cell 131s Target id: _cell.vector_c 131s Target id: _refln.sin_theta_over_lambda 131s Found explicit loop category alias: r for refln 131s Target id: _cell.reciprocal_vector_c 131s Found explicit loop category alias: c for cell 131s Target id: _atom_sites_cartn_transform.mat_23 131s Target id: _space_group_symop.seitz_matrix 131s Target id: _atom_sites_cartn_transform.matrix 131s Target id: _cell.vector_b 131s Target id: _exptl_crystal.colour 131s Target id: _geom_hbond.distance_da 131s Found explicit loop category alias: g for geom_hbond 131s Found category used as item tag: subscribing 131s Set sub_subject to atom_site 131s Found category used as item tag: subscribing 131s Set sub_subject to atom_site 131s Target id: _atom_type.radius_contact 131s Target id: _refine_diff.density_max 131s Target id: geom_bond 131s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 131s dmin = ciffile['_geom.bond_distance_min'] 131s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 131s print('names in cat = %s' % repr(__pyallitems)) 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('names in cat -> %s' % repr(__pycitems)) 131s if len(__pycitems)==0: 131s __pydummy = ciffile['_model_site.label'] 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('After category creation, names in cat ->' + repr(__pycitems)) 131s 131s __loop_range1 = range(len(ciffile[__pycitems[0]])) 131s for i in __loop_range1: 131s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 131s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 131s print('names in cat = %s' % repr(__pyallitems)) 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('names in cat -> %s' % repr(__pycitems)) 131s if len(__pycitems)==0: 131s __pydummy = ciffile['_model_site.label'] 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('After category creation, names in cat ->' + repr(__pycitems)) 131s 131s __loop_range2 = range(len(ciffile[__pycitems[0]])) 131s for j in __loop_range2: 131s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 131s continue 131s 131s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 131s 131s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 131s continue 131s 131s 131s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 131s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 131s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 131s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 131s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 131s 131s 131s 131s 131s 131s 131s Target id: _diffrn_refln.hkl 131s Found explicit loop category alias: a for diffrn_refln 131s Target id: _cell.atomic_mass 131s Target id: _atom_type_scat.dispersion_imag 131s Found explicit loop category alias: q for atom_type_scat 131s Target id: _atom_sites_cartn_transform.mat_22 131s Target id: _geom_hbond.distance_ha 131s Found explicit loop category alias: g for geom_hbond 131s Found category used as item tag: subscribing 131s Set sub_subject to atom_site 131s Found category used as item tag: subscribing 131s Set sub_subject to atom_site 131s Target id: _reflns_shell.d_res_limits 131s Found explicit loop category alias: s for reflns_shell 131s Target id: _cell.convert_uij_to_betaij 131s Found explicit loop category alias: c for cell 131s Target id: _cell.reciprocal_angle_gamma 131s Found explicit loop category alias: c for cell 131s Target id: _refln.f_squared_calc 131s Target id: _refln.f_squared_meas 131s Target id: _refln.a_calc 131s Target id: _space_group_symop.t 131s Target id: _cell.volume 131s Found explicit loop category alias: c for cell 131s Target id: _atom_sites_fract_transform.matrix 131s Found explicit loop category alias: a for atom_sites_fract_transform 131s Target id: _refine_diff.density_min 131s Target id: _model_site.radius_contact 131s Found explicit loop category alias: m for model_site 131s Found category used as item tag: subscribing 131s Set sub_subject to atom_type 131s Target id: _atom_sites_cartn_transform.mat_32 131s Target id: _reflns.limit_min 131s Found explicit loop category alias: t for reflns 131s Target id: atom_type 131s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 131s typelist = list() 131s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 131s print('names in cat = %s' % repr(__pyallitems)) 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('names in cat -> %s' % repr(__pycitems)) 131s if len(__pycitems)==0: 131s __pydummy = ciffile['_atom_site.label'] 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('After category creation, names in cat ->' + repr(__pycitems)) 131s 131s __loop_range1 = range(len(ciffile[__pycitems[0]])) 131s for __pi1 in __loop_range1: 131s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 131s if type not in typelist: 131s typelist = drel_runtime.aug_append(typelist,type) 131s 131s 131s 131s for type in copy(typelist): 131s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 131s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 131s 131s 131s 131s Target id: _geom_contact.distance 131s Found explicit loop category alias: c for geom_contact 131s Found category used as item tag: subscribing 131s Set sub_subject to atom_site 131s Target id: _exptl_crystal.f_000 131s Target id: _atom_type_scat.dispersion 131s Found explicit loop category alias: s for atom_type_scat 131s Target id: geom_torsion 131s Syntax error at position 1410, line 71367 token =, value = 131s Surrounding text: .atom_site_label_1 = m1.label 131s .atom_site_label_2 *= m2.label 131s .atom_site_label_3 = m3.label 131s 131s Syntax error in method for geom_torsion; leaving as is 131s ("", 'SyntaxError()') 131s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 131s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 131s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 131s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 131s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 131s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 131s tok = call_errorfunc(self.errorfunc, errtoken, self) 131s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 131s r = errorfunc(token) 131s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 131s raise SyntaxError 131s None 131s Target id: _diffrn_reflns.limit_max 131s Found explicit loop category alias: t for diffrn_reflns 131s Target id: _atom_sites_cartn_transform.mat_13 131s Target id: _geom_bond.distance 131s Found explicit loop category alias: b for geom_bond 131s Found category used as item tag: subscribing 131s Set sub_subject to atom_site 131s Target id: _atom_site_aniso.matrix_b 131s Found explicit loop category alias: a for atom_site_aniso 131s Target id: _space_group_symop.id 131s Target id: _refln.f_meas 131s Target id: _cell_measurement_refln.hkl 131s Found explicit loop category alias: c for cell_measurement_refln 131s Target id: _geom_hbond.distance_dh 131s Found explicit loop category alias: g for geom_hbond 131s Found category used as item tag: subscribing 131s Set sub_subject to atom_site 131s Found category used as item tag: subscribing 131s Set sub_subject to atom_site 131s Target id: _exptl_crystal_face.hkl 131s Found explicit loop category alias: f for exptl_crystal_face 131s Target id: _atom_sites_fract_transform.vector 131s Found explicit loop category alias: t for atom_sites_fract_transform 131s Target id: _diffrn_orient_matrix.ubij 131s Found explicit loop category alias: o for diffrn_orient_matrix 131s Target id: _refln.intensity_calc 131s Target id: geom_contact 131s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 131s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 131s print('names in cat = %s' % repr(__pyallitems)) 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('names in cat -> %s' % repr(__pycitems)) 131s if len(__pycitems)==0: 131s __pydummy = ciffile['_model_site.label'] 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('After category creation, names in cat ->' + repr(__pycitems)) 131s 131s __loop_range1 = range(len(ciffile[__pycitems[0]])) 131s for __pi1 in __loop_range1: 131s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 131s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 131s 131s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 131s print('names in cat = %s' % repr(__pyallitems)) 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('names in cat -> %s' % repr(__pycitems)) 131s if len(__pycitems)==0: 131s __pydummy = ciffile['_model_site.label'] 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('After category creation, names in cat ->' + repr(__pycitems)) 131s 131s __loop_range2 = range(len(ciffile[__pycitems[0]])) 131s for __pi2 in __loop_range2: 131s if ciffile["_model_site.symop"][__pi2]!='1_555': 131s continue 131s 131s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 131s 131s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 131s 131s label = ciffile["_model_site.label"][__pi2] 131s 131s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 131s print('names in cat = %s' % repr(__pyallitems)) 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('names in cat -> %s' % repr(__pycitems)) 131s if len(__pycitems)==0: 131s __pydummy = ciffile['_space_group_symop.id'] 131s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 131s print('After category creation, names in cat ->' + repr(__pycitems)) 131s 131s __loop_range3 = range(len(ciffile[__pycitems[0]])) 131s for ns in __loop_range3: 131s 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]) 131s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 131s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 131s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 131s tran = list( StarList([i,j,k])) 131s bxyz = drel_runtime.drel_add(axyz,tran) 131s 131s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 131s 131s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 131s 131s if dradc: 131s continue 131s 131s 131s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 131s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 131s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 131s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 131s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 131s 131s 131s 131s 131s 131s 131s 131s 131s 131s 131s 134s . 134s Target id: _atom_sites_cartn_transform.mat_33 134s 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 }"] 134s 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 }'] 134s 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 }"] 134s 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 }"] 134s 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 }'] 134s 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 }'] 134s 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 }"] 134s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 134s def SymLat (s,ciffile): 134s if s[0]==' ': 134s v = StarList([5,5,5]) 134s 134s else: 134s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 134s 134s SymLat = numpy.subtract(v,5) 134s 134s 134s return SymLat 134s 134s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 134s def SeitzFromJones (j,ciffile): 134s joneschrs = "123456xyz/,+- " 134s 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') 134s 134s axis = 0 134s 134s sign = 1 134s 134s inum = 0 134s 134s for i in range(0,numpy.subtract(len( j),1)+1,1): 134s c = j[i] 134s if c not in joneschrs: 134s print( 'illegal char in symmetry xyz') 134s 134s 134s if c==' ': 134s continue 134s 134s 134s if c==',': 134s axis = drel_runtime.aug_add(axis,1) 134s inum = 0 134s 134s sign = 1 134s 134s 134s elif c=='+': 134s sign = drel_runtime.drel_dot(+1,1) 134s 134s elif c=='-': 134s sign = drel_runtime.drel_dot(-1,1) 134s 134s elif c=='x': 134s s[axis,0] = sign 134s 134s elif c=='y': 134s s[axis,1] = sign 134s 134s elif c=='z': 134s s[axis,2] = sign 134s 134s else: 134s if inum==0: 134s m = int( c) 134s 134s if inum==1 and c!='/': 134s print( 'illegal num in symmetry xyz') 134s 134s 134s if inum==2: 134s n = int( c) 134s if n==5: 134s print( 'illegal translation in symmetry xyz') 134s 134s 134s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 134s 134s sign = 1 134s 134s 134s 134s inum = drel_runtime.aug_add(inum,1) 134s 134s 134s 134s 134s 134s SeitzFromJones = s 134s 134s 134s return SeitzFromJones 134s 134s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 134s def Symop (n,t,ciffile): 134s d = drel_runtime.drel_add(t,5) 134s 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])) 134s 134s 134s return Symop 134s 134s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 134s def SymKey (s,ciffile): 134s if s=='.': 134s n = 1 134s 134s else: 134s n = int( s[0]) 134s 134s SymKey = n 134s 134s 134s return SymKey 134s 134s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 134s def Closest (v,w,ciffile): 134s d = numpy.subtract(v,w) 134s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 134s 134s Closest = list( [drel_runtime.drel_add(v,t),t]) 134s 134s 134s return Closest 134s 134s Set sub_subject to space_group_symop 134s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 134s def SymEquiv (c,x,ciffile): 134s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 134s 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)) 134s 134s 134s return SymEquiv 134s 134s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 134s def AtomType (s,ciffile): 134s m = len( s) 134s n = 1 134s 134s if m>1 and s[1] not in '0123456789': 134s n = 2 134s 134s 134s if m>2 and s[2] in '+-': 134s n = 3 134s 134s 134s if m>3 and s[3] in '+-': 134s n = 4 134s 134s 134s AtomType = s[0:n] 134s 134s 134s return AtomType 134s 134s CIF_CORE3.0.06 is a DDLm dictionary 134s Import mode All applied to following frames 134s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 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.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 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.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 134s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 134s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 134s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 134s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 134s Doing full dictionary initialisation 134s Target id: _refln.d_spacing 134s Target id: _cell.reciprocal_angle_beta 134s Found explicit loop category alias: c for cell 134s Target id: _atom_site.site_symmetry_multiplicity 134s Found explicit loop category alias: a for atom_site 134s Target id: _diffrn_reflns.limit_min 134s Found explicit loop category alias: t for diffrn_reflns 134s Target id: _refine_ls.f_calc_precision 134s Target id: _atom_type_scat.hi_ang_fox_coeffs 134s Found explicit loop category alias: t for atom_type_scat 134s Target id: _exptl_crystal.density_diffrn 134s Target id: _cell.reciprocal_angle_alpha 134s Found explicit loop category alias: c for cell 134s Target id: _atom_sites_cartn_transform.mat_12 134s Target id: _space_group_symop.rt 134s Target id: _atom_sites_cartn_transform.mat_31 134s Target id: _diffrn_standard_refln.hkl 134s Found explicit loop category alias: d for diffrn_standard_refln 134s Target id: _refln.b_calc 134s Target id: _reflns.limit_max 134s Found explicit loop category alias: t for reflns 134s Target id: _atom_sites_cartn_transform.vector 134s Target id: _atom_sites_cartn_transform.mat_11 134s Target id: _cell.orthogonal_matrix 134s Found explicit loop category alias: c for cell 134s Target id: _atom_site.tensor_beta 134s Found explicit loop category alias: a for atom_site 134s Target id: _atom_type_scat.cromer_mann_coeffs 134s Found explicit loop category alias: t for atom_type_scat 134s Target id: _atom_site_aniso.matrix_u 134s Found explicit loop category alias: a for atom_site_aniso 134s Target id: _atom_type_scat.dispersion_real 134s Found explicit loop category alias: q for atom_type_scat 134s Target id: _refln.f_squared_meas_su 134s Target id: _refln.b_meas 134s Target id: _diffrn_reflns_transf_matrix.tij 134s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 134s Target id: _display_colour.rgb 134s Found explicit loop category alias: c for display_colour 134s Target id: _atom_site.type_symbol 134s Target id: _refln.form_factor_table 134s Found explicit loop category alias: r for refln 134s Target id: _refine_ls.r_factor_all 134s Target id: _refine_diff.density_rms 134s Target id: _atom_type.key 134s Target id: _model_site.adp_matrix_beta 134s Found explicit loop category alias: m for model_site 134s Set sub_subject to atom_site 134s Set sub_subject to space_group_symop 134s Target id: _atom_sites_cartn_transform.mat_21 134s Target id: _model_site.radius_bond 134s Found explicit loop category alias: m for model_site 134s Found category used as item tag: subscribing 134s Set sub_subject to atom_type 134s Target id: _cell.reciprocal_vector_b 134s Found explicit loop category alias: c for cell 134s Target id: _cell.convert_uiso_to_uij 134s Found explicit loop category alias: c for cell 134s Target id: _geom_angle.value 134s Found explicit loop category alias: a for geom_angle 134s Found category used as item tag: subscribing 134s Set sub_subject to atom_site 134s Target id: _refln.f_meas_su 134s Target id: _cell.reciprocal_length_a 134s Target id: _cell.metric_tensor 134s Found explicit loop category alias: c for cell 134s Target id: _model_site.type_symbol 134s Target id: _space_group.crystal_system 134s Target id: _model_site.adp_eigen_system 134s Target id: _diffrn_orient_refln.hkl 134s Found explicit loop category alias: a for diffrn_orient_refln 134s Target id: _atom_site.cartn_xyz 134s Found explicit loop category alias: a for atom_site 134s Target id: _atom_site_aniso.type_symbol 134s Target id: _model_site.cartn_xyz 134s Found explicit loop category alias: m for model_site 134s Target id: _cell.vector_a 134s Target id: _geom_hbond.angle_dha 134s Found explicit loop category alias: a for geom_hbond 134s Found category used as item tag: subscribing 134s Set sub_subject to atom_site 134s Target id: _refln.phase_calc 134s Target id: _atom_type.number_in_cell 134s Found explicit loop category alias: t for atom_type 134s Target id: _refln.f_complex 134s Found explicit loop category alias: r for refln 134s Found category used as item tag: subscribing 134s Set sub_subject to atom_type_scat 134s Target id: _space_group.multiplicity 134s Target id: model_site 134s Found category used as item tag: subscribing 134s Set sub_subject to atom_type 134s Found category used as item tag: subscribing 134s Set sub_subject to atom_type 134s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 134s atomlist = list() 134s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 134s print('names in cat = %s' % repr(__pyallitems)) 134s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 134s print('names in cat -> %s' % repr(__pycitems)) 134s if len(__pycitems)==0: 134s __pydummy = ciffile['_atom_site.label'] 134s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 134s print('After category creation, names in cat ->' + repr(__pycitems)) 134s 134s __loop_range1 = range(len(ciffile[__pycitems[0]])) 134s for __pi1 in __loop_range1: 134s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 134s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 134s 134s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 134s 134s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 134s 134s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 134s 134s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 134s 134s 134s molelist = list() 134s dmin = ciffile['_geom.bond_distance_min'] 134s m = 0 134s n = 0 134s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 134s if m1!=0: 134s continue 134s 134s m = drel_runtime.aug_add(m,1) 134s 134s n = drel_runtime.aug_add(n,1) 134s 134s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 134s 134s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 134s 134s while True: 134s connect = "no" 134s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 134s if m2!=m: 134s continue 134s 134s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 134s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 134s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 134s print('names in cat = %s' % repr(__pyallitems)) 134s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 134s print('names in cat -> %s' % repr(__pycitems)) 134s if len(__pycitems)==0: 134s __pydummy = ciffile['_space_group_symop.id'] 134s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 134s print('After category creation, names in cat ->' + repr(__pycitems)) 134s 134s __loop_range2 = range(len(ciffile[__pycitems[0]])) 134s for ns in __loop_range2: 134s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 134s bxyz,tran = Closest( axyz,a2,ciffile) 134s 134s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 134s 134s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 134s 134s if d>dmin and d %s' % repr(__pycitems)) 134s if len(__pycitems)==0: 134s __pydummy = ciffile['_model_site.label'] 134s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 134s print('After category creation, names in cat ->' + repr(__pycitems)) 134s 134s __loop_range1 = range(len(ciffile[__pycitems[0]])) 134s for i in __loop_range1: 134s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 134s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 134s print('names in cat = %s' % repr(__pyallitems)) 134s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 134s print('names in cat -> %s' % repr(__pycitems)) 134s if len(__pycitems)==0: 134s __pydummy = ciffile['_model_site.label'] 134s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 134s print('After category creation, names in cat ->' + repr(__pycitems)) 134s 134s __loop_range2 = range(len(ciffile[__pycitems[0]])) 134s for j in __loop_range2: 134s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 134s continue 134s 134s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 134s 134s d1 = numpy.linalg.norm( v1) 134s 134s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 134s continue 134s 134s 134s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 134s 134s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 134s print('names in cat = %s' % repr(__pyallitems)) 134s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 134s print('names in cat -> %s' % repr(__pycitems)) 134s if len(__pycitems)==0: 134s __pydummy = ciffile['_model_site.label'] 134s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 134s print('After category creation, names in cat ->' + repr(__pycitems)) 134s 134s __loop_range3 = range(len(ciffile[__pycitems[0]])) 134s __loop_range3 = [a for a in __loop_range3 if a > j] 134s for k in __loop_range3: 134s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 134s continue 134s 134s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 134s 134s d2 = numpy.linalg.norm( v2) 134s 134s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 134s continue 134s 134s 134s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 134s 134s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 134s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 134s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 134s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 134s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 134s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 134s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 134s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 134s 134s 134s 134s 134s 134s 134s 134s 134s Target id: _space_group_symop.r 134s Target id: _atom_site.fract_xyz 134s Found explicit loop category alias: a for atom_site 134s Target id: _refln.hkl 134s Found explicit loop category alias: r for refln 134s Target id: _cell.reciprocal_length_b 134s Target id: _model_site.fract_xyz 134s Found explicit loop category alias: m for model_site 134s Found category used as item tag: subscribing 134s Set sub_subject to atom_site 134s Target id: _cell.reciprocal_length_c 134s Target id: _cell.reciprocal_orthogonal_matrix 134s Target id: _cell.reciprocal_metric_tensor 134s Found explicit loop category alias: c for cell 134s Target id: _cell.vector_c 134s Target id: _refln.sin_theta_over_lambda 134s Found explicit loop category alias: r for refln 134s Target id: _cell.reciprocal_vector_c 134s Found explicit loop category alias: c for cell 134s Target id: _atom_sites_cartn_transform.mat_23 134s Target id: _space_group_symop.seitz_matrix 134s Target id: _atom_sites_cartn_transform.matrix 134s Target id: _cell.vector_b 134s Target id: _exptl_crystal.colour 134s Target id: _geom_hbond.distance_da 134s Found explicit loop category alias: g for geom_hbond 134s Found category used as item tag: subscribing 134s Set sub_subject to atom_site 134s Found category used as item tag: subscribing 134s Set sub_subject to atom_site 134s Target id: _atom_type.radius_contact 134s Target id: _refine_diff.density_max 134s Target id: geom_bond 134s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 134s dmin = ciffile['_geom.bond_distance_min'] 134s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 134s print('names in cat = %s' % repr(__pyallitems)) 134s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 134s print('names in cat -> %s' % repr(__pycitems)) 134s if len(__pycitems)==0: 134s __pydummy = ciffile['_model_site.label'] 134s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 134s print('After category creation, names in cat ->' + repr(__pycitems)) 134s 134s __loop_range1 = range(len(ciffile[__pycitems[0]])) 134s for i in __loop_range1: 134s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 134s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 134s print('names in cat = %s' % repr(__pyallitems)) 134s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 134s print('names in cat -> %s' % repr(__pycitems)) 134s if len(__pycitems)==0: 134s __pydummy = ciffile['_model_site.label'] 134s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 134s print('After category creation, names in cat ->' + repr(__pycitems)) 134s 134s __loop_range2 = range(len(ciffile[__pycitems[0]])) 134s for j in __loop_range2: 134s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 134s continue 134s 134s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 134s 134s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 134s continue 134s 134s 134s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 134s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 134s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 134s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 134s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 134s 134s 134s 134s 134s 134s 134s Target id: _diffrn_refln.hkl 134s Found explicit loop category alias: a for diffrn_refln 134s Target id: _cell.atomic_mass 134s Target id: _atom_type_scat.dispersion_imag 134s Found explicit loop category alias: q for atom_type_scat 134s Target id: _atom_sites_cartn_transform.mat_22 134s Target id: _geom_hbond.distance_ha 134s Found explicit loop category alias: g for geom_hbond 134s Found category used as item tag: subscribing 134s Set sub_subject to atom_site 134s Found category used as item tag: subscribing 134s Set sub_subject to atom_site 134s Target id: _reflns_shell.d_res_limits 134s Found explicit loop category alias: s for reflns_shell 134s Target id: _cell.convert_uij_to_betaij 134s Found explicit loop category alias: c for cell 134s Target id: _cell.reciprocal_angle_gamma 134s Found explicit loop category alias: c for cell 134s Target id: _refln.f_squared_calc 134s Target id: _refln.f_squared_meas 134s Target id: _refln.a_calc 134s Target id: _space_group_symop.t 134s Target id: _cell.volume 134s Found explicit loop category alias: c for cell 134s Target id: _atom_sites_fract_transform.matrix 134s Found explicit loop category alias: a for atom_sites_fract_transform 134s Target id: _refine_diff.density_min 134s Target id: _model_site.radius_contact 134s Found explicit loop category alias: m for model_site 134s Found category used as item tag: subscribing 134s Set sub_subject to atom_type 134s Target id: _atom_sites_cartn_transform.mat_32 134s Target id: _reflns.limit_min 134s Found explicit loop category alias: t for reflns 134s Target id: atom_type 134s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 134s typelist = list() 134s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 134s print('names in cat = %s' % repr(__pyallitems)) 134s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 134s print('names in cat -> %s' % repr(__pycitems)) 134s if len(__pycitems)==0: 134s __pydummy = ciffile['_atom_site.label'] 134s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 134s print('After category creation, names in cat ->' + repr(__pycitems)) 134s 134s __loop_range1 = range(len(ciffile[__pycitems[0]])) 134s for __pi1 in __loop_range1: 134s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 134s if type not in typelist: 134s typelist = drel_runtime.aug_append(typelist,type) 134s 134s 134s 134s for type in copy(typelist): 134s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 134s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 134s 134s 134s 134s Target id: _geom_contact.distance 134s Found explicit loop category alias: c for geom_contact 134s Found category used as item tag: subscribing 134s Set sub_subject to atom_site 134s Target id: _exptl_crystal.f_000 134s Target id: _atom_type_scat.dispersion 134s Found explicit loop category alias: s for atom_type_scat 134s Target id: geom_torsion 134s Syntax error at position 1410, line 77421 token =, value = 134s Surrounding text: .atom_site_label_1 = m1.label 134s .atom_site_label_2 *= m2.label 134s .atom_site_label_3 = m3.label 134s 134s Syntax error in method for geom_torsion; leaving as is 134s ("", 'SyntaxError()') 134s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 134s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 134s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 134s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 134s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 134s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 134s tok = call_errorfunc(self.errorfunc, errtoken, self) 134s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 134s r = errorfunc(token) 134s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 134s raise SyntaxError 134s None 134s Target id: _diffrn_reflns.limit_max 134s Found explicit loop category alias: t for diffrn_reflns 134s Target id: _atom_sites_cartn_transform.mat_13 134s Target id: _geom_bond.distance 134s Found explicit loop category alias: b for geom_bond 134s Found category used as item tag: subscribing 134s Set sub_subject to atom_site 134s Target id: _atom_site_aniso.matrix_b 134s Found explicit loop category alias: a for atom_site_aniso 134s Target id: _space_group_symop.id 134s Target id: _refln.f_meas 134s Target id: _cell_measurement_refln.hkl 134s Found explicit loop category alias: c for cell_measurement_refln 134s Target id: _geom_hbond.distance_dh 134s Found explicit loop category alias: g for geom_hbond 134s Found category used as item tag: subscribing 134s Set sub_subject to atom_site 134s Found category used as item tag: subscribing 134s Set sub_subject to atom_site 134s Target id: _exptl_crystal_face.hkl 134s Found explicit loop category alias: f for exptl_crystal_face 134s Target id: _atom_sites_fract_transform.vector 134s Found explicit loop category alias: t for atom_sites_fract_transform 134s Target id: _diffrn_orient_matrix.ubij 134s Found explicit loop category alias: o for diffrn_orient_matrix 134s Target id: _refln.intensity_calc 134s Target id: geom_contact 134s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 134s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 134s print('names in cat = %s' % repr(__pyallitems)) 134s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 134s print('names in cat -> %s' % repr(__pycitems)) 134s if len(__pycitems)==0: 134s __pydummy = ciffile['_model_site.label'] 134s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 134s print('After category creation, names in cat ->' + repr(__pycitems)) 134s 134s __loop_range1 = range(len(ciffile[__pycitems[0]])) 134s for __pi1 in __loop_range1: 134s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 134s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 134s 134s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 134s print('names in cat = %s' % repr(__pyallitems)) 134s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 134s print('names in cat -> %s' % repr(__pycitems)) 134s if len(__pycitems)==0: 134s __pydummy = ciffile['_model_site.label'] 134s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 134s print('After category creation, names in cat ->' + repr(__pycitems)) 134s 134s __loop_range2 = range(len(ciffile[__pycitems[0]])) 134s for __pi2 in __loop_range2: 134s if ciffile["_model_site.symop"][__pi2]!='1_555': 134s continue 134s 134s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 134s 134s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 134s 134s label = ciffile["_model_site.label"][__pi2] 134s 134s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 134s print('names in cat = %s' % repr(__pyallitems)) 134s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 134s print('names in cat -> %s' % repr(__pycitems)) 134s if len(__pycitems)==0: 134s __pydummy = ciffile['_space_group_symop.id'] 134s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 134s print('After category creation, names in cat ->' + repr(__pycitems)) 134s 134s __loop_range3 = range(len(ciffile[__pycitems[0]])) 134s for ns in __loop_range3: 134s 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]) 134s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 134s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 134s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 134s tran = list( StarList([i,j,k])) 134s bxyz = drel_runtime.drel_add(axyz,tran) 134s 134s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 134s 134s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 134s 134s if dradc: 134s continue 134s 134s 134s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 134s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 134s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 134s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 134s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 134s 134s 134s 134s 134s 134s 134s 134s 134s 134s 134s 134s 134s Target id: _atom_sites_cartn_transform.mat_33 134s 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 }"] 134s 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 }'] 134s 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 }"] 134s 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 }"] 134s 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 }'] 134s 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 }'] 134s 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 }"] 134s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 134s def SymLat (s,ciffile): 134s if s[0]==' ': 134s v = StarList([5,5,5]) 134s 134s else: 134s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 134s 134s SymLat = numpy.subtract(v,5) 134s 134s 134s return SymLat 134s 134s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 134s def SeitzFromJones (j,ciffile): 134s joneschrs = "123456xyz/,+- " 134s 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') 134s 134s axis = 0 134s 134s sign = 1 134s 134s inum = 0 134s 134s for i in range(0,numpy.subtract(len( j),1)+1,1): 134s c = j[i] 134s if c not in joneschrs: 134s print( 'illegal char in symmetry xyz') 134s 134s 134s if c==' ': 134s continue 134s 134s 134s if c==',': 134s axis = drel_runtime.aug_add(axis,1) 134s inum = 0 134s 134s sign = 1 134s 134s 134s elif c=='+': 134s sign = drel_runtime.drel_dot(+1,1) 134s 134s elif c=='-': 134s sign = drel_runtime.drel_dot(-1,1) 134s 134s elif c=='x': 134s s[axis,0] = sign 134s 134s elif c=='y': 134s s[axis,1] = sign 134s 134s elif c=='z': 134s s[axis,2] = sign 134s 134s else: 134s if inum==0: 134s m = int( c) 134s 134s if inum==1 and c!='/': 134s print( 'illegal num in symmetry xyz') 134s 134s 134s if inum==2: 134s n = int( c) 134s if n==5: 134s print( 'illegal translation in symmetry xyz') 134s 134s 134s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 134s 134s sign = 1 134s 134s 134s 134s inum = drel_runtime.aug_add(inum,1) 134s 134s 134s 134s 134s 134s SeitzFromJones = s 134s 134s 134s return SeitzFromJones 134s 134s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 134s def Symop (n,t,ciffile): 134s d = drel_runtime.drel_add(t,5) 134s 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])) 134s 134s 134s return Symop 134s 134s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 134s def SymKey (s,ciffile): 134s if s=='.': 134s n = 1 134s 134s else: 134s n = int( s[0]) 134s 134s SymKey = n 134s 134s 134s return SymKey 134s 134s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 134s def Closest (v,w,ciffile): 134s d = numpy.subtract(v,w) 134s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 134s 134s Closest = list( [drel_runtime.drel_add(v,t),t]) 134s 134s 134s return Closest 134s 134s Set sub_subject to space_group_symop 134s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 134s def SymEquiv (c,x,ciffile): 134s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 134s 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)) 134s 134s 134s return SymEquiv 134s 134s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 134s def AtomType (s,ciffile): 134s m = len( s) 134s n = 1 134s 134s if m>1 and s[1] not in '0123456789': 134s n = 2 134s 134s 134s if m>2 and s[2] in '+-': 134s n = 3 134s 134s 134s if m>3 and s[3] in '+-': 134s n = 4 134s 134s 134s AtomType = s[0:n] 134s 134s 134s return AtomType 134s 134s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 134s _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)'] 134s _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)'] 134s _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)'] 134s _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)'] 134s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 134s _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'] 135s Keyed packet: ['o2', '.4009(5)', '.5162(5)', '.2290(11)', '.033(3)', 'Uiso', '1.00000'].s 135s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 135s _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)'] 135s _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)'] 135s _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)'] 135s _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)'] 135s _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)'] 135s _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)'] 135s Keyed packet: ['o2', '.029(3)', '.031(3)', '.040(3)', '-.008(3)', '.015(2)', '-.010(2)'] 135s CIF_CORE3.0.06 is a DDLm dictionary 135s Import mode All applied to following frames 135s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 135s TEMPL_ATTR1.4.08 is a DDLm dictionary 135s Import mode All applied to following frames 135s [] 135s Loopable cats:[] 135s Expansion list:{} 135s Expansion cat/obj values: {} 135s Keys for categories{} 135s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 135s COM_VAL1.4.05 is a DDLm dictionary 135s Import mode All applied to following frames 135s [] 135s Loopable cats:[] 135s Expansion list:{} 135s Expansion cat/obj values: {} 135s Keys for categories{} 135s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 135s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 135s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 135s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 135s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 135s Doing full dictionary initialisation 135s Target id: _refln.d_spacing 135s Target id: _cell.reciprocal_angle_beta 135s Found explicit loop category alias: c for cell 135s Target id: _atom_site.site_symmetry_multiplicity 135s Found explicit loop category alias: a for atom_site 135s Target id: _diffrn_reflns.limit_min 135s Found explicit loop category alias: t for diffrn_reflns 135s Target id: _refine_ls.f_calc_precision 135s Target id: _atom_type_scat.hi_ang_fox_coeffs 135s Found explicit loop category alias: t for atom_type_scat 135s Target id: _exptl_crystal.density_diffrn 135s Target id: _cell.reciprocal_angle_alpha 135s Found explicit loop category alias: c for cell 135s Target id: _atom_sites_cartn_transform.mat_12 135s Target id: _space_group_symop.rt 135s Target id: _atom_sites_cartn_transform.mat_31 135s Target id: _diffrn_standard_refln.hkl 135s Found explicit loop category alias: d for diffrn_standard_refln 135s Target id: _refln.b_calc 135s Target id: _reflns.limit_max 135s Found explicit loop category alias: t for reflns 135s Target id: _atom_sites_cartn_transform.vector 135s Target id: _atom_sites_cartn_transform.mat_11 135s Target id: _cell.orthogonal_matrix 135s Found explicit loop category alias: c for cell 135s Target id: _atom_site.tensor_beta 135s Found explicit loop category alias: a for atom_site 135s Target id: _atom_type_scat.cromer_mann_coeffs 135s Found explicit loop category alias: t for atom_type_scat 135s Target id: _atom_site_aniso.matrix_u 135s Found explicit loop category alias: a for atom_site_aniso 135s Target id: _atom_type_scat.dispersion_real 135s Found explicit loop category alias: q for atom_type_scat 135s Target id: _refln.f_squared_meas_su 135s Target id: _refln.b_meas 135s Target id: _diffrn_reflns_transf_matrix.tij 135s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 135s Target id: _display_colour.rgb 135s Found explicit loop category alias: c for display_colour 135s Target id: _atom_site.type_symbol 135s Target id: _refln.form_factor_table 135s Found explicit loop category alias: r for refln 135s Target id: _refine_ls.r_factor_all 135s Target id: _refine_diff.density_rms 135s Target id: _atom_type.key 135s Target id: _model_site.adp_matrix_beta 135s Found explicit loop category alias: m for model_site 135s Set sub_subject to atom_site 135s Set sub_subject to space_group_symop 135s Target id: _atom_sites_cartn_transform.mat_21 135s Target id: _model_site.radius_bond 135s Found explicit loop category alias: m for model_site 135s Found category used as item tag: subscribing 135s Set sub_subject to atom_type 135s Target id: _cell.reciprocal_vector_b 135s Found explicit loop category alias: c for cell 135s Target id: _cell.convert_uiso_to_uij 135s Found explicit loop category alias: c for cell 135s Target id: _geom_angle.value 135s Found explicit loop category alias: a for geom_angle 135s Found category used as item tag: subscribing 135s Set sub_subject to atom_site 135s Target id: _refln.f_meas_su 135s Target id: _cell.reciprocal_length_a 135s Target id: _cell.metric_tensor 135s Found explicit loop category alias: c for cell 135s Target id: _model_site.type_symbol 135s Target id: _space_group.crystal_system 135s Target id: _model_site.adp_eigen_system 135s Target id: _diffrn_orient_refln.hkl 135s Found explicit loop category alias: a for diffrn_orient_refln 135s Target id: _atom_site.cartn_xyz 135s Found explicit loop category alias: a for atom_site 135s Target id: _atom_site_aniso.type_symbol 135s Target id: _model_site.cartn_xyz 135s Found explicit loop category alias: m for model_site 135s Target id: _cell.vector_a 135s Target id: _geom_hbond.angle_dha 135s Found explicit loop category alias: a for geom_hbond 135s Found category used as item tag: subscribing 135s Set sub_subject to atom_site 135s Target id: _refln.phase_calc 135s Target id: _atom_type.number_in_cell 135s Found explicit loop category alias: t for atom_type 135s Target id: _refln.f_complex 135s Found explicit loop category alias: r for refln 135s Found category used as item tag: subscribing 135s Set sub_subject to atom_type_scat 135s Target id: _space_group.multiplicity 135s Target id: model_site 135s Found category used as item tag: subscribing 135s Set sub_subject to atom_type 135s Found category used as item tag: subscribing 135s Set sub_subject to atom_type 135s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 135s atomlist = list() 135s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 135s print('names in cat = %s' % repr(__pyallitems)) 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('names in cat -> %s' % repr(__pycitems)) 135s if len(__pycitems)==0: 135s __pydummy = ciffile['_atom_site.label'] 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('After category creation, names in cat ->' + repr(__pycitems)) 135s 135s __loop_range1 = range(len(ciffile[__pycitems[0]])) 135s for __pi1 in __loop_range1: 135s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 135s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 135s 135s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 135s 135s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 135s 135s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 135s 135s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 135s 135s 135s molelist = list() 135s dmin = ciffile['_geom.bond_distance_min'] 135s m = 0 135s n = 0 135s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 135s if m1!=0: 135s continue 135s 135s m = drel_runtime.aug_add(m,1) 135s 135s n = drel_runtime.aug_add(n,1) 135s 135s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 135s 135s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 135s 135s while True: 135s connect = "no" 135s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 135s if m2!=m: 135s continue 135s 135s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 135s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 135s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 135s print('names in cat = %s' % repr(__pyallitems)) 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('names in cat -> %s' % repr(__pycitems)) 135s if len(__pycitems)==0: 135s __pydummy = ciffile['_space_group_symop.id'] 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('After category creation, names in cat ->' + repr(__pycitems)) 135s 135s __loop_range2 = range(len(ciffile[__pycitems[0]])) 135s for ns in __loop_range2: 135s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 135s bxyz,tran = Closest( axyz,a2,ciffile) 135s 135s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 135s 135s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 135s 135s if d>dmin and d %s' % repr(__pycitems)) 135s if len(__pycitems)==0: 135s __pydummy = ciffile['_model_site.label'] 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('After category creation, names in cat ->' + repr(__pycitems)) 135s 135s __loop_range1 = range(len(ciffile[__pycitems[0]])) 135s for i in __loop_range1: 135s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 135s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 135s print('names in cat = %s' % repr(__pyallitems)) 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('names in cat -> %s' % repr(__pycitems)) 135s if len(__pycitems)==0: 135s __pydummy = ciffile['_model_site.label'] 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('After category creation, names in cat ->' + repr(__pycitems)) 135s 135s __loop_range2 = range(len(ciffile[__pycitems[0]])) 135s for j in __loop_range2: 135s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 135s continue 135s 135s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 135s 135s d1 = numpy.linalg.norm( v1) 135s 135s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 135s continue 135s 135s 135s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 135s 135s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 135s print('names in cat = %s' % repr(__pyallitems)) 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('names in cat -> %s' % repr(__pycitems)) 135s if len(__pycitems)==0: 135s __pydummy = ciffile['_model_site.label'] 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('After category creation, names in cat ->' + repr(__pycitems)) 135s 135s __loop_range3 = range(len(ciffile[__pycitems[0]])) 135s __loop_range3 = [a for a in __loop_range3 if a > j] 135s for k in __loop_range3: 135s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 135s continue 135s 135s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 135s 135s d2 = numpy.linalg.norm( v2) 135s 135s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 135s continue 135s 135s 135s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 135s 135s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 135s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 135s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 135s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 135s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 135s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 135s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 135s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 135s 135s 135s 135s 135s 135s 135s 135s 135s Target id: _space_group_symop.r 135s Target id: _atom_site.fract_xyz 135s Found explicit loop category alias: a for atom_site 135s Target id: _refln.hkl 135s Found explicit loop category alias: r for refln 135s Target id: _cell.reciprocal_length_b 135s Target id: _model_site.fract_xyz 135s Found explicit loop category alias: m for model_site 135s Found category used as item tag: subscribing 135s Set sub_subject to atom_site 135s Target id: _cell.reciprocal_length_c 135s Target id: _cell.reciprocal_orthogonal_matrix 135s Target id: _cell.reciprocal_metric_tensor 135s Found explicit loop category alias: c for cell 135s Target id: _cell.vector_c 135s Target id: _refln.sin_theta_over_lambda 135s Found explicit loop category alias: r for refln 135s Target id: _cell.reciprocal_vector_c 135s Found explicit loop category alias: c for cell 135s Target id: _atom_sites_cartn_transform.mat_23 135s Target id: _space_group_symop.seitz_matrix 135s Target id: _atom_sites_cartn_transform.matrix 135s Target id: _cell.vector_b 135s Target id: _exptl_crystal.colour 135s Target id: _geom_hbond.distance_da 135s Found explicit loop category alias: g for geom_hbond 135s Found category used as item tag: subscribing 135s Set sub_subject to atom_site 135s Found category used as item tag: subscribing 135s Set sub_subject to atom_site 135s Target id: _atom_type.radius_contact 135s Target id: _refine_diff.density_max 135s Target id: geom_bond 135s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 135s dmin = ciffile['_geom.bond_distance_min'] 135s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 135s print('names in cat = %s' % repr(__pyallitems)) 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('names in cat -> %s' % repr(__pycitems)) 135s if len(__pycitems)==0: 135s __pydummy = ciffile['_model_site.label'] 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('After category creation, names in cat ->' + repr(__pycitems)) 135s 135s __loop_range1 = range(len(ciffile[__pycitems[0]])) 135s for i in __loop_range1: 135s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 135s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 135s print('names in cat = %s' % repr(__pyallitems)) 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('names in cat -> %s' % repr(__pycitems)) 135s if len(__pycitems)==0: 135s __pydummy = ciffile['_model_site.label'] 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('After category creation, names in cat ->' + repr(__pycitems)) 135s 135s __loop_range2 = range(len(ciffile[__pycitems[0]])) 135s for j in __loop_range2: 135s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 135s continue 135s 135s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 135s 135s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 135s continue 135s 135s 135s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 135s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 135s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 135s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 135s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 135s 135s 135s 135s 135s 135s 135s Target id: _diffrn_refln.hkl 135s Found explicit loop category alias: a for diffrn_refln 135s Target id: _cell.atomic_mass 135s Target id: _atom_type_scat.dispersion_imag 135s Found explicit loop category alias: q for atom_type_scat 135s Target id: _atom_sites_cartn_transform.mat_22 135s Target id: _geom_hbond.distance_ha 135s Found explicit loop category alias: g for geom_hbond 135s Found category used as item tag: subscribing 135s Set sub_subject to atom_site 135s Found category used as item tag: subscribing 135s Set sub_subject to atom_site 135s Target id: _reflns_shell.d_res_limits 135s Found explicit loop category alias: s for reflns_shell 135s Target id: _cell.convert_uij_to_betaij 135s Found explicit loop category alias: c for cell 135s Target id: _cell.reciprocal_angle_gamma 135s Found explicit loop category alias: c for cell 135s Target id: _refln.f_squared_calc 135s Target id: _refln.f_squared_meas 135s Target id: _refln.a_calc 135s Target id: _space_group_symop.t 135s Target id: _cell.volume 135s Found explicit loop category alias: c for cell 135s Target id: _atom_sites_fract_transform.matrix 135s Found explicit loop category alias: a for atom_sites_fract_transform 135s Target id: _refine_diff.density_min 135s Target id: _model_site.radius_contact 135s Found explicit loop category alias: m for model_site 135s Found category used as item tag: subscribing 135s Set sub_subject to atom_type 135s Target id: _atom_sites_cartn_transform.mat_32 135s Target id: _reflns.limit_min 135s Found explicit loop category alias: t for reflns 135s Target id: atom_type 135s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 135s typelist = list() 135s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 135s print('names in cat = %s' % repr(__pyallitems)) 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('names in cat -> %s' % repr(__pycitems)) 135s if len(__pycitems)==0: 135s __pydummy = ciffile['_atom_site.label'] 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('After category creation, names in cat ->' + repr(__pycitems)) 135s 135s __loop_range1 = range(len(ciffile[__pycitems[0]])) 135s for __pi1 in __loop_range1: 135s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 135s if type not in typelist: 135s typelist = drel_runtime.aug_append(typelist,type) 135s 135s 135s 135s for type in copy(typelist): 135s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 135s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 135s 135s 135s 135s Target id: _geom_contact.distance 135s Found explicit loop category alias: c for geom_contact 135s Found category used as item tag: subscribing 135s Set sub_subject to atom_site 135s Target id: _exptl_crystal.f_000 135s Target id: _atom_type_scat.dispersion 135s Found explicit loop category alias: s for atom_type_scat 135s Target id: geom_torsion 135s Syntax error at position 1410, line 83475 token =, value = 135s Surrounding text: .atom_site_label_1 = m1.label 135s .atom_site_label_2 *= m2.label 135s .atom_site_label_3 = m3.label 135s 135s Syntax error in method for geom_torsion; leaving as is 135s ("", 'SyntaxError()') 135s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 135s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 135s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 135s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 135s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 135s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 135s tok = call_errorfunc(self.errorfunc, errtoken, self) 135s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 135s r = errorfunc(token) 135s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 135s raise SyntaxError 135s None 135s Target id: _diffrn_reflns.limit_max 135s Found explicit loop category alias: t for diffrn_reflns 135s Target id: _atom_sites_cartn_transform.mat_13 135s Target id: _geom_bond.distance 135s Found explicit loop category alias: b for geom_bond 135s Found category used as item tag: subscribing 135s Set sub_subject to atom_site 135s Target id: _atom_site_aniso.matrix_b 135s Found explicit loop category alias: a for atom_site_aniso 135s Target id: _space_group_symop.id 135s Target id: _refln.f_meas 135s Target id: _cell_measurement_refln.hkl 135s Found explicit loop category alias: c for cell_measurement_refln 135s Target id: _geom_hbond.distance_dh 135s Found explicit loop category alias: g for geom_hbond 135s Found category used as item tag: subscribing 135s Set sub_subject to atom_site 135s Found category used as item tag: subscribing 135s Set sub_subject to atom_site 135s Target id: _exptl_crystal_face.hkl 135s Found explicit loop category alias: f for exptl_crystal_face 135s Target id: _atom_sites_fract_transform.vector 135s Found explicit loop category alias: t for atom_sites_fract_transform 135s Target id: _diffrn_orient_matrix.ubij 135s Found explicit loop category alias: o for diffrn_orient_matrix 135s Target id: _refln.intensity_calc 135s Target id: geom_contact 135s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 135s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 135s print('names in cat = %s' % repr(__pyallitems)) 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('names in cat -> %s' % repr(__pycitems)) 135s if len(__pycitems)==0: 135s __pydummy = ciffile['_model_site.label'] 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('After category creation, names in cat ->' + repr(__pycitems)) 135s 135s __loop_range1 = range(len(ciffile[__pycitems[0]])) 135s for __pi1 in __loop_range1: 135s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 135s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 135s 135s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 135s print('names in cat = %s' % repr(__pyallitems)) 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('names in cat -> %s' % repr(__pycitems)) 135s if len(__pycitems)==0: 135s __pydummy = ciffile['_model_site.label'] 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('After category creation, names in cat ->' + repr(__pycitems)) 135s 135s __loop_range2 = range(len(ciffile[__pycitems[0]])) 135s for __pi2 in __loop_range2: 135s if ciffile["_model_site.symop"][__pi2]!='1_555': 135s continue 135s 135s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 135s 135s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 135s 135s label = ciffile["_model_site.label"][__pi2] 135s 135s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 135s print('names in cat = %s' % repr(__pyallitems)) 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('names in cat -> %s' % repr(__pycitems)) 135s if len(__pycitems)==0: 135s __pydummy = ciffile['_space_group_symop.id'] 135s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 135s print('After category creation, names in cat ->' + repr(__pycitems)) 135s 135s __loop_range3 = range(len(ciffile[__pycitems[0]])) 135s for ns in __loop_range3: 135s 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]) 135s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 135s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 135s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 135s tran = list( StarList([i,j,k])) 135s bxyz = drel_runtime.drel_add(axyz,tran) 135s 135s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 135s 135s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 135s 135s if dradc: 135s continue 135s 135s 135s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 135s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 135s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 135s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 135s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 135s 135s 135s 135s 135s 135s 135s 135s 135s 135s 135s 135s 135s Target id: _atom_sites_cartn_transform.mat_33 135s 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 }"] 135s 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 }'] 135s 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 }"] 135s 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 }"] 135s 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 }'] 135s 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 }'] 135s 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 }"] 135s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 135s def SymLat (s,ciffile): 135s if s[0]==' ': 135s v = StarList([5,5,5]) 135s 135s else: 135s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 135s 135s SymLat = numpy.subtract(v,5) 135s 135s 135s return SymLat 135s 135s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 135s def SeitzFromJones (j,ciffile): 135s joneschrs = "123456xyz/,+- " 135s 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') 135s 135s axis = 0 135s 135s sign = 1 135s 135s inum = 0 135s 135s for i in range(0,numpy.subtract(len( j),1)+1,1): 135s c = j[i] 135s if c not in joneschrs: 135s print( 'illegal char in symmetry xyz') 135s 135s 135s if c==' ': 135s continue 135s 135s 135s if c==',': 135s axis = drel_runtime.aug_add(axis,1) 135s inum = 0 135s 135s sign = 1 135s 135s 135s elif c=='+': 135s sign = drel_runtime.drel_dot(+1,1) 135s 135s elif c=='-': 135s sign = drel_runtime.drel_dot(-1,1) 135s 135s elif c=='x': 135s s[axis,0] = sign 135s 135s elif c=='y': 135s s[axis,1] = sign 135s 135s elif c=='z': 135s s[axis,2] = sign 135s 135s else: 135s if inum==0: 135s m = int( c) 135s 135s if inum==1 and c!='/': 135s print( 'illegal num in symmetry xyz') 135s 135s 135s if inum==2: 135s n = int( c) 135s if n==5: 135s print( 'illegal translation in symmetry xyz') 135s 135s 135s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 135s 135s sign = 1 135s 135s 135s 135s inum = drel_runtime.aug_add(inum,1) 135s 135s 135s 135s 135s 135s SeitzFromJones = s 135s 135s 135s return SeitzFromJones 135s 135s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 135s def Symop (n,t,ciffile): 135s d = drel_runtime.drel_add(t,5) 135s 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])) 135s 135s 135s return Symop 135s 135s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 135s def SymKey (s,ciffile): 135s if s=='.': 135s n = 1 135s 135s else: 135s n = int( s[0]) 135s 135s SymKey = n 135s 135s 135s return SymKey 135s 135s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 135s def Closest (v,w,ciffile): 135s d = numpy.subtract(v,w) 135s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 135s 135s Closest = list( [drel_runtime.drel_add(v,t),t]) 135s 135s 135s return Closest 135s 135s Set sub_subject to space_group_symop 135s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 135s def SymEquiv (c,x,ciffile): 135s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 135s 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)) 135s 135s 135s return SymEquiv 135s 135s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 135s def AtomType (s,ciffile): 135s m = len( s) 135s n = 1 135s 135s if m>1 and s[1] not in '0123456789': 135s n = 2 135s 135s 135s if m>2 and s[2] in '+-': 135s n = 3 135s 135s 135s if m>3 and s[3] in '+-': 135s n = 4 135s 135s 135s AtomType = s[0:n] 135s 135s 135s return AtomType 135s 135s All recursive calls will set allow_defaults to False 135s Recursion watch: call stack: ['_atom_type.radius_bond'] 135s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 135s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 135s All recursive calls will set allow_defaults to True 135s Recursion watch: call stack: ['_atom_type.radius_bond'] 135s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 135s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 135s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 135s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'] 135s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 135s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 135s Turning [0.74, 0.77, 0.37] into string 137s 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']} 137s Set _atom_type.radius_bond to derived value [0.74, 0.77, 0.37] 137s CIF_CORE3.0.06 is a DDLm dictionary 137s Import mode All applied to following frames 137s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 137s TEMPL_ATTR1.4.08 is a DDLm dictionary 137s Import mode All applied to following frames 137s [] 137s Loopable cats:[] 137s Expansion list:{} 137s Expansion cat/obj values: {} 137s Keys for categories{} 137s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 137s COM_VAL1.4.05 is a DDLm dictionary 137s Import mode All applied to following frames 137s [] 137s Loopable cats:[] 137s Expansion list:{} 137s Expansion cat/obj values: {} 137s Keys for categories{} 137s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 137s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 137s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 137s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 137s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 137s Doing full dictionary initialisation 137s Target id: _refln.d_spacing 137s Target id: _cell.reciprocal_angle_beta 137s Found explicit loop category alias: c for cell 137s Target id: _atom_site.site_symmetry_multiplicity 137s Found explicit loop category alias: a for atom_site 137s Target id: _diffrn_reflns.limit_min 137s Found explicit loop category alias: t for diffrn_reflns 137s Target id: _refine_ls.f_calc_precision 137s Target id: _atom_type_scat.hi_ang_fox_coeffs 137s Found explicit loop category alias: t for atom_type_scat 137s Target id: _exptl_crystal.density_diffrn 137s Target id: _cell.reciprocal_angle_alpha 137s Found explicit loop category alias: c for cell 137s Target id: _atom_sites_cartn_transform.mat_12 137s Target id: _space_group_symop.rt 137s Target id: _atom_sites_cartn_transform.mat_31 137s Target id: _diffrn_standard_refln.hkl 137s Found explicit loop category alias: d for diffrn_standard_refln 137s Target id: _refln.b_calc 137s Target id: _reflns.limit_max 137s Found explicit loop category alias: t for reflns 137s Target id: _atom_sites_cartn_transform.vector 137s Target id: _atom_sites_cartn_transform.mat_11 137s Target id: _cell.orthogonal_matrix 137s Found explicit loop category alias: c for cell 137s Target id: _atom_site.tensor_beta 137s Found explicit loop category alias: a for atom_site 137s Target id: _atom_type_scat.cromer_mann_coeffs 137s Found explicit loop category alias: t for atom_type_scat 137s Target id: _atom_site_aniso.matrix_u 137s Found explicit loop category alias: a for atom_site_aniso 137s Target id: _atom_type_scat.dispersion_real 137s Found explicit loop category alias: q for atom_type_scat 137s Target id: _refln.f_squared_meas_su 137s Target id: _refln.b_meas 137s Target id: _diffrn_reflns_transf_matrix.tij 137s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 137s Target id: _display_colour.rgb 137s Found explicit loop category alias: c for display_colour 137s Target id: _atom_site.type_symbol 137s Target id: _refln.form_factor_table 137s Found explicit loop category alias: r for refln 137s Target id: _refine_ls.r_factor_all 137s Target id: _refine_diff.density_rms 137s Target id: _atom_type.key 137s Target id: _model_site.adp_matrix_beta 137s Found explicit loop category alias: m for model_site 137s Set sub_subject to atom_site 137s Set sub_subject to space_group_symop 137s Target id: _atom_sites_cartn_transform.mat_21 137s Target id: _model_site.radius_bond 137s Found explicit loop category alias: m for model_site 137s Found category used as item tag: subscribing 137s Set sub_subject to atom_type 137s Target id: _cell.reciprocal_vector_b 137s Found explicit loop category alias: c for cell 137s Target id: _cell.convert_uiso_to_uij 137s Found explicit loop category alias: c for cell 137s Target id: _geom_angle.value 137s Found explicit loop category alias: a for geom_angle 137s Found category used as item tag: subscribing 137s Set sub_subject to atom_site 137s Target id: _refln.f_meas_su 137s Target id: _cell.reciprocal_length_a 137s Target id: _cell.metric_tensor 137s Found explicit loop category alias: c for cell 137s Target id: _model_site.type_symbol 137s Target id: _space_group.crystal_system 137s Target id: _model_site.adp_eigen_system 137s Target id: _diffrn_orient_refln.hkl 137s Found explicit loop category alias: a for diffrn_orient_refln 137s Target id: _atom_site.cartn_xyz 137s Found explicit loop category alias: a for atom_site 137s Target id: _atom_site_aniso.type_symbol 137s Target id: _model_site.cartn_xyz 137s Found explicit loop category alias: m for model_site 137s Target id: _cell.vector_a 137s Target id: _geom_hbond.angle_dha 137s Found explicit loop category alias: a for geom_hbond 137s Found category used as item tag: subscribing 137s Set sub_subject to atom_site 137s Target id: _refln.phase_calc 137s Target id: _atom_type.number_in_cell 137s Found explicit loop category alias: t for atom_type 137s Target id: _refln.f_complex 137s Found explicit loop category alias: r for refln 137s Found category used as item tag: subscribing 137s Set sub_subject to atom_type_scat 137s Target id: _space_group.multiplicity 137s Target id: model_site 137s Found category used as item tag: subscribing 137s Set sub_subject to atom_type 137s Found category used as item tag: subscribing 137s Set sub_subject to atom_type 137s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 137s atomlist = list() 137s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 137s print('names in cat = %s' % repr(__pyallitems)) 137s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 137s print('names in cat -> %s' % repr(__pycitems)) 137s if len(__pycitems)==0: 137s __pydummy = ciffile['_atom_site.label'] 137s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 137s print('After category creation, names in cat ->' + repr(__pycitems)) 137s 137s __loop_range1 = range(len(ciffile[__pycitems[0]])) 137s for __pi1 in __loop_range1: 137s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 137s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 137s 137s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 137s 137s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 137s 137s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 137s 137s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 137s 137s 137s molelist = list() 137s dmin = ciffile['_geom.bond_distance_min'] 137s m = 0 137s n = 0 137s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 137s if m1!=0: 137s continue 137s 137s m = drel_runtime.aug_add(m,1) 137s 137s n = drel_runtime.aug_add(n,1) 137s 137s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 137s 137s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 137s 137s while True: 137s connect = "no" 137s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 137s if m2!=m: 137s continue 137s 137s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 137s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 137s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 137s print('names in cat = %s' % repr(__pyallitems)) 137s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 137s print('names in cat -> %s' % repr(__pycitems)) 137s if len(__pycitems)==0: 137s __pydummy = ciffile['_space_group_symop.id'] 137s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 137s print('After category creation, names in cat ->' + repr(__pycitems)) 137s 137s __loop_range2 = range(len(ciffile[__pycitems[0]])) 137s for ns in __loop_range2: 137s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 137s bxyz,tran = Closest( axyz,a2,ciffile) 137s 137s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 137s 137s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 137s 137s if d>dmin and d %s' % repr(__pycitems)) 137s if len(__pycitems)==0: 137s __pydummy = ciffile['_model_site.label'] 137s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 137s print('After category creation, names in cat ->' + repr(__pycitems)) 137s 137s __loop_range1 = range(len(ciffile[__pycitems[0]])) 137s for i in __loop_range1: 137s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 137s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 137s print('names in cat = %s' % repr(__pyallitems)) 137s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 137s print('names in cat -> %s' % repr(__pycitems)) 137s if len(__pycitems)==0: 137s __pydummy = ciffile['_model_site.label'] 137s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 137s print('After category creation, names in cat ->' + repr(__pycitems)) 137s 137s __loop_range2 = range(len(ciffile[__pycitems[0]])) 137s for j in __loop_range2: 137s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 137s continue 137s 137s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 137s 137s d1 = numpy.linalg.norm( v1) 137s 137s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 137s continue 137s 137s 137s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 137s 137s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 137s print('names in cat = %s' % repr(__pyallitems)) 137s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 137s print('names in cat -> %s' % repr(__pycitems)) 137s if len(__pycitems)==0: 137s __pydummy = ciffile['_model_site.label'] 137s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 137s print('After category creation, names in cat ->' + repr(__pycitems)) 137s 137s __loop_range3 = range(len(ciffile[__pycitems[0]])) 137s __loop_range3 = [a for a in __loop_range3 if a > j] 137s for k in __loop_range3: 137s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 137s continue 137s 137s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 137s 137s d2 = numpy.linalg.norm( v2) 137s 137s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 137s continue 137s 137s 137s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 137s 137s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 137s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 137s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 137s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 137s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 137s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 137s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 137s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 137s 137s 137s 137s 137s 137s 137s 137s 137s Target id: _space_group_symop.r 137s Target id: _atom_site.fract_xyz 137s Found explicit loop category alias: a for atom_site 137s Target id: _refln.hkl 137s Found explicit loop category alias: r for refln 137s Target id: _cell.reciprocal_length_b 137s Target id: _model_site.fract_xyz 137s Found explicit loop category alias: m for model_site 137s Found category used as item tag: subscribing 137s Set sub_subject to atom_site 137s Target id: _cell.reciprocal_length_c 137s Target id: _cell.reciprocal_orthogonal_matrix 137s Target id: _cell.reciprocal_metric_tensor 137s Found explicit loop category alias: c for cell 137s Target id: _cell.vector_c 137s Target id: _refln.sin_theta_over_lambda 137s Found explicit loop category alias: r for refln 137s Target id: _cell.reciprocal_vector_c 137s Found explicit loop category alias: c for cell 137s Target id: _atom_sites_cartn_transform.mat_23 137s Target id: _space_group_symop.seitz_matrix 137s Target id: _atom_sites_cartn_transform.matrix 137s Target id: _cell.vector_b 137s Target id: _exptl_crystal.colour 137s Target id: _geom_hbond.distance_da 137s Found explicit loop category alias: g for geom_hbond 137s Found category used as item tag: subscribing 137s Set sub_subject to atom_site 137s Found category used as item tag: subscribing 137s Set sub_subject to atom_site 137s Target id: _atom_type.radius_contact 137s Target id: _refine_diff.density_max 137s Target id: geom_bond 137s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 137s dmin = ciffile['_geom.bond_distance_min'] 137s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 137s print('names in cat = %s' % repr(__pyallitems)) 137s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 137s print('names in cat -> %s' % repr(__pycitems)) 137s if len(__pycitems)==0: 137s __pydummy = ciffile['_model_site.label'] 137s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 137s print('After category creation, names in cat ->' + repr(__pycitems)) 137s 137s __loop_range1 = range(len(ciffile[__pycitems[0]])) 137s for i in __loop_range1: 137s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 137s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 137s print('names in cat = %s' % repr(__pyallitems)) 137s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 137s print('names in cat -> %s' % repr(__pycitems)) 137s if len(__pycitems)==0: 137s __pydummy = ciffile['_model_site.label'] 137s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 137s print('After category creation, names in cat ->' + repr(__pycitems)) 137s 137s __loop_range2 = range(len(ciffile[__pycitems[0]])) 137s for j in __loop_range2: 137s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 137s continue 137s 137s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 137s 137s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 137s continue 137s 137s 137s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 137s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 137s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 137s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 137s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 137s 137s 137s 137s 137s 137s 137s Target id: _diffrn_refln.hkl 137s Found explicit loop category alias: a for diffrn_refln 137s Target id: _cell.atomic_mass 137s Target id: _atom_type_scat.dispersion_imag 137s Found explicit loop category alias: q for atom_type_scat 137s Target id: _atom_sites_cartn_transform.mat_22 137s Target id: _geom_hbond.distance_ha 137s Found explicit loop category alias: g for geom_hbond 137s Found category used as item tag: subscribing 137s Set sub_subject to atom_site 137s Found category used as item tag: subscribing 137s Set sub_subject to atom_site 137s Target id: _reflns_shell.d_res_limits 137s Found explicit loop category alias: s for reflns_shell 137s Target id: _cell.convert_uij_to_betaij 137s Found explicit loop category alias: c for cell 137s Target id: _cell.reciprocal_angle_gamma 137s Found explicit loop category alias: c for cell 137s Target id: _refln.f_squared_calc 137s Target id: _refln.f_squared_meas 137s Target id: _refln.a_calc 137s Target id: _space_group_symop.t 137s Target id: _cell.volume 137s Found explicit loop category alias: c for cell 137s Target id: _atom_sites_fract_transform.matrix 137s Found explicit loop category alias: a for atom_sites_fract_transform 137s Target id: _refine_diff.density_min 137s Target id: _model_site.radius_contact 137s Found explicit loop category alias: m for model_site 137s Found category used as item tag: subscribing 137s Set sub_subject to atom_type 137s Target id: _atom_sites_cartn_transform.mat_32 137s Target id: _reflns.limit_min 137s Found explicit loop category alias: t for reflns 137s Target id: atom_type 137s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 137s typelist = list() 137s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 137s print('names in cat = %s' % repr(__pyallitems)) 137s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 137s print('names in cat -> %s' % repr(__pycitems)) 137s if len(__pycitems)==0: 137s __pydummy = ciffile['_atom_site.label'] 137s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 137s print('After category creation, names in cat ->' + repr(__pycitems)) 137s 137s __loop_range1 = range(len(ciffile[__pycitems[0]])) 137s for __pi1 in __loop_range1: 137s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 137s if type not in typelist: 137s typelist = drel_runtime.aug_append(typelist,type) 137s 137s 137s 137s for type in copy(typelist): 137s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 137s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 137s 137s 137s 137s Target id: _geom_contact.distance 137s Found explicit loop category alias: c for geom_contact 137s Found category used as item tag: subscribing 137s Set sub_subject to atom_site 137s Target id: _exptl_crystal.f_000 137s Target id: _atom_type_scat.dispersion 137s Found explicit loop category alias: s for atom_type_scat 137s Target id: geom_torsion 137s Syntax error at position 1410, line 89529 token =, value = 137s Surrounding text: .atom_site_label_1 = m1.label 137s .atom_site_label_2 *= m2.label 137s .atom_site_label_3 = m3.label 137s 137s Syntax error in method for geom_torsion; leaving as is 137s ("", 'SyntaxError()') 137s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 137s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 137s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 137s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 137s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 137s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 137s tok = call_errorfunc(self.errorfunc, errtoken, self) 137s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 137s r = errorfunc(token) 137s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 137s raise SyntaxError 137s None 137s Target id: _diffrn_reflns.limit_max 137s Found explicit loop category alias: t for diffrn_reflns 137s Target id: _atom_sites_cartn_transform.mat_13 137s Target id: _geom_bond.distance 137s Found explicit loop category alias: b for geom_bond 137s Found category used as item tag: subscribing 137s Set sub_subject to atom_site 137s Target id: _atom_site_aniso.matrix_b 137s Found explicit loop category alias: a for atom_site_aniso 137s Target id: _space_group_symop.id 137s Target id: _refln.f_meas 137s Target id: _cell_measurement_refln.hkl 137s Found explicit loop category alias: c for cell_measurement_refln 137s Target id: _geom_hbond.distance_dh 137s Found explicit loop category alias: g for geom_hbond 137s Found category used as item tag: subscribing 137s Set sub_subject to atom_site 137s Found category used as item tag: subscribing 137s Set sub_subject to atom_site 137s Target id: _exptl_crystal_face.hkl 137s Found explicit loop category alias: f for exptl_crystal_face 137s Target id: _atom_sites_fract_transform.vector 137s Found explicit loop category alias: t for atom_sites_fract_transform 137s Target id: _diffrn_orient_matrix.ubij 137s Found explicit loop category alias: o for diffrn_orient_matrix 137s Target id: _refln.intensity_calc 137s Target id: geom_contact 137s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 137s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 137s print('names in cat = %s' % repr(__pyallitems)) 137s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 137s print('names in cat -> %s' % repr(__pycitems)) 137s if len(__pycitems)==0: 137s __pydummy = ciffile['_model_site.label'] 137s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 137s print('After category creation, names in cat ->' + repr(__pycitems)) 137s 137s __loop_range1 = range(len(ciffile[__pycitems[0]])) 137s for __pi1 in __loop_range1: 137s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 137s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 137s 137s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 137s print('names in cat = %s' % repr(__pyallitems)) 137s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 137s print('names in cat -> %s' % repr(__pycitems)) 137s if len(__pycitems)==0: 137s __pydummy = ciffile['_model_site.label'] 137s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 137s print('After category creation, names in cat ->' + repr(__pycitems)) 137s 137s __loop_range2 = range(len(ciffile[__pycitems[0]])) 137s for __pi2 in __loop_range2: 137s if ciffile["_model_site.symop"][__pi2]!='1_555': 137s continue 137s 137s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 137s 137s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 137s 137s label = ciffile["_model_site.label"][__pi2] 137s 137s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 137s print('names in cat = %s' % repr(__pyallitems)) 137s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 137s print('names in cat -> %s' % repr(__pycitems)) 137s if len(__pycitems)==0: 137s __pydummy = ciffile['_space_group_symop.id'] 137s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 137s print('After category creation, names in cat ->' + repr(__pycitems)) 137s 137s __loop_range3 = range(len(ciffile[__pycitems[0]])) 137s for ns in __loop_range3: 137s 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]) 137s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 137s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 137s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 137s tran = list( StarList([i,j,k])) 137s bxyz = drel_runtime.drel_add(axyz,tran) 137s 137s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 137s 137s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 137s 137s if dradc: 137s continue 137s 137s 137s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 137s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 137s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 137s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 137s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 137s 137s 137s 137s 137s 137s 137s 137s 137s 137s 137s 138s . 138s Target id: _atom_sites_cartn_transform.mat_33 138s 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 }"] 138s 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 }'] 138s 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 }"] 138s 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 }"] 138s 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 }'] 138s 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 }'] 138s 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 }"] 138s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 138s def SymLat (s,ciffile): 138s if s[0]==' ': 138s v = StarList([5,5,5]) 138s 138s else: 138s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 138s 138s SymLat = numpy.subtract(v,5) 138s 138s 138s return SymLat 138s 138s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 138s def SeitzFromJones (j,ciffile): 138s joneschrs = "123456xyz/,+- " 138s 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') 138s 138s axis = 0 138s 138s sign = 1 138s 138s inum = 0 138s 138s for i in range(0,numpy.subtract(len( j),1)+1,1): 138s c = j[i] 138s if c not in joneschrs: 138s print( 'illegal char in symmetry xyz') 138s 138s 138s if c==' ': 138s continue 138s 138s 138s if c==',': 138s axis = drel_runtime.aug_add(axis,1) 138s inum = 0 138s 138s sign = 1 138s 138s 138s elif c=='+': 138s sign = drel_runtime.drel_dot(+1,1) 138s 138s elif c=='-': 138s sign = drel_runtime.drel_dot(-1,1) 138s 138s elif c=='x': 138s s[axis,0] = sign 138s 138s elif c=='y': 138s s[axis,1] = sign 138s 138s elif c=='z': 138s s[axis,2] = sign 138s 138s else: 138s if inum==0: 138s m = int( c) 138s 138s if inum==1 and c!='/': 138s print( 'illegal num in symmetry xyz') 138s 138s 138s if inum==2: 138s n = int( c) 138s if n==5: 138s print( 'illegal translation in symmetry xyz') 138s 138s 138s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 138s 138s sign = 1 138s 138s 138s 138s inum = drel_runtime.aug_add(inum,1) 138s 138s 138s 138s 138s 138s SeitzFromJones = s 138s 138s 138s return SeitzFromJones 138s 138s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 138s def Symop (n,t,ciffile): 138s d = drel_runtime.drel_add(t,5) 138s 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])) 138s 138s 138s return Symop 138s 138s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 138s def SymKey (s,ciffile): 138s if s=='.': 138s n = 1 138s 138s else: 138s n = int( s[0]) 138s 138s SymKey = n 138s 138s 138s return SymKey 138s 138s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 138s def Closest (v,w,ciffile): 138s d = numpy.subtract(v,w) 138s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 138s 138s Closest = list( [drel_runtime.drel_add(v,t),t]) 138s 138s 138s return Closest 138s 138s Set sub_subject to space_group_symop 138s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 138s def SymEquiv (c,x,ciffile): 138s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 138s 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)) 138s 138s 138s return SymEquiv 138s 138s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 138s def AtomType (s,ciffile): 138s m = len( s) 138s n = 1 138s 138s if m>1 and s[1] not in '0123456789': 138s n = 2 138s 138s 138s if m>2 and s[2] in '+-': 138s n = 3 138s 138s 138s if m>3 and s[3] in '+-': 138s n = 4 138s 138s 138s AtomType = s[0:n] 138s 138s 138s return AtomType 138s 138s CIF_CORE3.0.06 is a DDLm dictionary 138s Import mode All applied to following frames 139s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 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.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 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.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 139s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 139s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 139s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 139s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 139s Doing full dictionary initialisation 139s Target id: _refln.d_spacing 139s Target id: _cell.reciprocal_angle_beta 139s Found explicit loop category alias: c for cell 139s Target id: _atom_site.site_symmetry_multiplicity 139s Found explicit loop category alias: a for atom_site 139s Target id: _diffrn_reflns.limit_min 139s Found explicit loop category alias: t for diffrn_reflns 139s Target id: _refine_ls.f_calc_precision 139s Target id: _atom_type_scat.hi_ang_fox_coeffs 139s Found explicit loop category alias: t for atom_type_scat 139s Target id: _exptl_crystal.density_diffrn 139s Target id: _cell.reciprocal_angle_alpha 139s Found explicit loop category alias: c for cell 139s Target id: _atom_sites_cartn_transform.mat_12 139s Target id: _space_group_symop.rt 139s Target id: _atom_sites_cartn_transform.mat_31 139s Target id: _diffrn_standard_refln.hkl 139s Found explicit loop category alias: d for diffrn_standard_refln 139s Target id: _refln.b_calc 139s Target id: _reflns.limit_max 139s Found explicit loop category alias: t for reflns 139s Target id: _atom_sites_cartn_transform.vector 139s Target id: _atom_sites_cartn_transform.mat_11 139s Target id: _cell.orthogonal_matrix 139s Found explicit loop category alias: c for cell 139s Target id: _atom_site.tensor_beta 139s Found explicit loop category alias: a for atom_site 139s Target id: _atom_type_scat.cromer_mann_coeffs 139s Found explicit loop category alias: t for atom_type_scat 139s Target id: _atom_site_aniso.matrix_u 139s Found explicit loop category alias: a for atom_site_aniso 139s Target id: _atom_type_scat.dispersion_real 139s Found explicit loop category alias: q for atom_type_scat 139s Target id: _refln.f_squared_meas_su 139s Target id: _refln.b_meas 139s Target id: _diffrn_reflns_transf_matrix.tij 139s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 139s Target id: _display_colour.rgb 139s Found explicit loop category alias: c for display_colour 139s Target id: _atom_site.type_symbol 139s Target id: _refln.form_factor_table 139s Found explicit loop category alias: r for refln 139s Target id: _refine_ls.r_factor_all 139s Target id: _refine_diff.density_rms 139s Target id: _atom_type.key 139s Target id: _model_site.adp_matrix_beta 139s Found explicit loop category alias: m for model_site 139s Set sub_subject to atom_site 139s Set sub_subject to space_group_symop 139s Target id: _atom_sites_cartn_transform.mat_21 139s Target id: _model_site.radius_bond 139s Found explicit loop category alias: m for model_site 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_type 139s Target id: _cell.reciprocal_vector_b 139s Found explicit loop category alias: c for cell 139s Target id: _cell.convert_uiso_to_uij 139s Found explicit loop category alias: c for cell 139s Target id: _geom_angle.value 139s Found explicit loop category alias: a for geom_angle 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_site 139s Target id: _refln.f_meas_su 139s Target id: _cell.reciprocal_length_a 139s Target id: _cell.metric_tensor 139s Found explicit loop category alias: c for cell 139s Target id: _model_site.type_symbol 139s Target id: _space_group.crystal_system 139s Target id: _model_site.adp_eigen_system 139s Target id: _diffrn_orient_refln.hkl 139s Found explicit loop category alias: a for diffrn_orient_refln 139s Target id: _atom_site.cartn_xyz 139s Found explicit loop category alias: a for atom_site 139s Target id: _atom_site_aniso.type_symbol 139s Target id: _model_site.cartn_xyz 139s Found explicit loop category alias: m for model_site 139s Target id: _cell.vector_a 139s Target id: _geom_hbond.angle_dha 139s Found explicit loop category alias: a for geom_hbond 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_site 139s Target id: _refln.phase_calc 139s Target id: _atom_type.number_in_cell 139s Found explicit loop category alias: t for atom_type 139s Target id: _refln.f_complex 139s Found explicit loop category alias: r for refln 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_type_scat 139s Target id: _space_group.multiplicity 139s Target id: model_site 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_type 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_type 139s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 139s atomlist = list() 139s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 139s print('names in cat = %s' % repr(__pyallitems)) 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('names in cat -> %s' % repr(__pycitems)) 139s if len(__pycitems)==0: 139s __pydummy = ciffile['_atom_site.label'] 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('After category creation, names in cat ->' + repr(__pycitems)) 139s 139s __loop_range1 = range(len(ciffile[__pycitems[0]])) 139s for __pi1 in __loop_range1: 139s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 139s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 139s 139s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 139s 139s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 139s 139s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 139s 139s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 139s 139s 139s molelist = list() 139s dmin = ciffile['_geom.bond_distance_min'] 139s m = 0 139s n = 0 139s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 139s if m1!=0: 139s continue 139s 139s m = drel_runtime.aug_add(m,1) 139s 139s n = drel_runtime.aug_add(n,1) 139s 139s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 139s 139s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 139s 139s while True: 139s connect = "no" 139s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 139s if m2!=m: 139s continue 139s 139s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 139s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 139s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 139s print('names in cat = %s' % repr(__pyallitems)) 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('names in cat -> %s' % repr(__pycitems)) 139s if len(__pycitems)==0: 139s __pydummy = ciffile['_space_group_symop.id'] 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('After category creation, names in cat ->' + repr(__pycitems)) 139s 139s __loop_range2 = range(len(ciffile[__pycitems[0]])) 139s for ns in __loop_range2: 139s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 139s bxyz,tran = Closest( axyz,a2,ciffile) 139s 139s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 139s 139s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 139s 139s if d>dmin and d %s' % repr(__pycitems)) 139s if len(__pycitems)==0: 139s __pydummy = ciffile['_model_site.label'] 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('After category creation, names in cat ->' + repr(__pycitems)) 139s 139s __loop_range1 = range(len(ciffile[__pycitems[0]])) 139s for i in __loop_range1: 139s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 139s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 139s print('names in cat = %s' % repr(__pyallitems)) 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('names in cat -> %s' % repr(__pycitems)) 139s if len(__pycitems)==0: 139s __pydummy = ciffile['_model_site.label'] 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('After category creation, names in cat ->' + repr(__pycitems)) 139s 139s __loop_range2 = range(len(ciffile[__pycitems[0]])) 139s for j in __loop_range2: 139s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 139s continue 139s 139s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 139s 139s d1 = numpy.linalg.norm( v1) 139s 139s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 139s continue 139s 139s 139s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 139s 139s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 139s print('names in cat = %s' % repr(__pyallitems)) 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('names in cat -> %s' % repr(__pycitems)) 139s if len(__pycitems)==0: 139s __pydummy = ciffile['_model_site.label'] 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('After category creation, names in cat ->' + repr(__pycitems)) 139s 139s __loop_range3 = range(len(ciffile[__pycitems[0]])) 139s __loop_range3 = [a for a in __loop_range3 if a > j] 139s for k in __loop_range3: 139s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 139s continue 139s 139s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 139s 139s d2 = numpy.linalg.norm( v2) 139s 139s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 139s continue 139s 139s 139s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 139s 139s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 139s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 139s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 139s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 139s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 139s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 139s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 139s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 139s 139s 139s 139s 139s 139s 139s 139s 139s Target id: _space_group_symop.r 139s Target id: _atom_site.fract_xyz 139s Found explicit loop category alias: a for atom_site 139s Target id: _refln.hkl 139s Found explicit loop category alias: r for refln 139s Target id: _cell.reciprocal_length_b 139s Target id: _model_site.fract_xyz 139s Found explicit loop category alias: m for model_site 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_site 139s Target id: _cell.reciprocal_length_c 139s Target id: _cell.reciprocal_orthogonal_matrix 139s Target id: _cell.reciprocal_metric_tensor 139s Found explicit loop category alias: c for cell 139s Target id: _cell.vector_c 139s Target id: _refln.sin_theta_over_lambda 139s Found explicit loop category alias: r for refln 139s Target id: _cell.reciprocal_vector_c 139s Found explicit loop category alias: c for cell 139s Target id: _atom_sites_cartn_transform.mat_23 139s Target id: _space_group_symop.seitz_matrix 139s Target id: _atom_sites_cartn_transform.matrix 139s Target id: _cell.vector_b 139s Target id: _exptl_crystal.colour 139s Target id: _geom_hbond.distance_da 139s Found explicit loop category alias: g for geom_hbond 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_site 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_site 139s Target id: _atom_type.radius_contact 139s Target id: _refine_diff.density_max 139s Target id: geom_bond 139s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 139s dmin = ciffile['_geom.bond_distance_min'] 139s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 139s print('names in cat = %s' % repr(__pyallitems)) 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('names in cat -> %s' % repr(__pycitems)) 139s if len(__pycitems)==0: 139s __pydummy = ciffile['_model_site.label'] 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('After category creation, names in cat ->' + repr(__pycitems)) 139s 139s __loop_range1 = range(len(ciffile[__pycitems[0]])) 139s for i in __loop_range1: 139s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 139s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 139s print('names in cat = %s' % repr(__pyallitems)) 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('names in cat -> %s' % repr(__pycitems)) 139s if len(__pycitems)==0: 139s __pydummy = ciffile['_model_site.label'] 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('After category creation, names in cat ->' + repr(__pycitems)) 139s 139s __loop_range2 = range(len(ciffile[__pycitems[0]])) 139s for j in __loop_range2: 139s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 139s continue 139s 139s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 139s 139s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 139s continue 139s 139s 139s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 139s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 139s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 139s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 139s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 139s 139s 139s 139s 139s 139s 139s Target id: _diffrn_refln.hkl 139s Found explicit loop category alias: a for diffrn_refln 139s Target id: _cell.atomic_mass 139s Target id: _atom_type_scat.dispersion_imag 139s Found explicit loop category alias: q for atom_type_scat 139s Target id: _atom_sites_cartn_transform.mat_22 139s Target id: _geom_hbond.distance_ha 139s Found explicit loop category alias: g for geom_hbond 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_site 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_site 139s Target id: _reflns_shell.d_res_limits 139s Found explicit loop category alias: s for reflns_shell 139s Target id: _cell.convert_uij_to_betaij 139s Found explicit loop category alias: c for cell 139s Target id: _cell.reciprocal_angle_gamma 139s Found explicit loop category alias: c for cell 139s Target id: _refln.f_squared_calc 139s Target id: _refln.f_squared_meas 139s Target id: _refln.a_calc 139s Target id: _space_group_symop.t 139s Target id: _cell.volume 139s Found explicit loop category alias: c for cell 139s Target id: _atom_sites_fract_transform.matrix 139s Found explicit loop category alias: a for atom_sites_fract_transform 139s Target id: _refine_diff.density_min 139s Target id: _model_site.radius_contact 139s Found explicit loop category alias: m for model_site 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_type 139s Target id: _atom_sites_cartn_transform.mat_32 139s Target id: _reflns.limit_min 139s Found explicit loop category alias: t for reflns 139s Target id: atom_type 139s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 139s typelist = list() 139s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 139s print('names in cat = %s' % repr(__pyallitems)) 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('names in cat -> %s' % repr(__pycitems)) 139s if len(__pycitems)==0: 139s __pydummy = ciffile['_atom_site.label'] 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('After category creation, names in cat ->' + repr(__pycitems)) 139s 139s __loop_range1 = range(len(ciffile[__pycitems[0]])) 139s for __pi1 in __loop_range1: 139s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 139s if type not in typelist: 139s typelist = drel_runtime.aug_append(typelist,type) 139s 139s 139s 139s for type in copy(typelist): 139s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 139s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 139s 139s 139s 139s Target id: _geom_contact.distance 139s Found explicit loop category alias: c for geom_contact 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_site 139s Target id: _exptl_crystal.f_000 139s Target id: _atom_type_scat.dispersion 139s Found explicit loop category alias: s for atom_type_scat 139s Target id: geom_torsion 139s Syntax error at position 1410, line 95583 token =, value = 139s Surrounding text: .atom_site_label_1 = m1.label 139s .atom_site_label_2 *= m2.label 139s .atom_site_label_3 = m3.label 139s 139s Syntax error in method for geom_torsion; leaving as is 139s ("", 'SyntaxError()') 139s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 139s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 139s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 139s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 139s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 139s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 139s tok = call_errorfunc(self.errorfunc, errtoken, self) 139s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 139s r = errorfunc(token) 139s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 139s raise SyntaxError 139s None 139s Target id: _diffrn_reflns.limit_max 139s Found explicit loop category alias: t for diffrn_reflns 139s Target id: _atom_sites_cartn_transform.mat_13 139s Target id: _geom_bond.distance 139s Found explicit loop category alias: b for geom_bond 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_site 139s Target id: _atom_site_aniso.matrix_b 139s Found explicit loop category alias: a for atom_site_aniso 139s Target id: _space_group_symop.id 139s Target id: _refln.f_meas 139s Target id: _cell_measurement_refln.hkl 139s Found explicit loop category alias: c for cell_measurement_refln 139s Target id: _geom_hbond.distance_dh 139s Found explicit loop category alias: g for geom_hbond 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_site 139s Found category used as item tag: subscribing 139s Set sub_subject to atom_site 139s Target id: _exptl_crystal_face.hkl 139s Found explicit loop category alias: f for exptl_crystal_face 139s Target id: _atom_sites_fract_transform.vector 139s Found explicit loop category alias: t for atom_sites_fract_transform 139s Target id: _diffrn_orient_matrix.ubij 139s Found explicit loop category alias: o for diffrn_orient_matrix 139s Target id: _refln.intensity_calc 139s Target id: geom_contact 139s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 139s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 139s print('names in cat = %s' % repr(__pyallitems)) 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('names in cat -> %s' % repr(__pycitems)) 139s if len(__pycitems)==0: 139s __pydummy = ciffile['_model_site.label'] 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('After category creation, names in cat ->' + repr(__pycitems)) 139s 139s __loop_range1 = range(len(ciffile[__pycitems[0]])) 139s for __pi1 in __loop_range1: 139s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 139s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 139s 139s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 139s print('names in cat = %s' % repr(__pyallitems)) 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('names in cat -> %s' % repr(__pycitems)) 139s if len(__pycitems)==0: 139s __pydummy = ciffile['_model_site.label'] 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('After category creation, names in cat ->' + repr(__pycitems)) 139s 139s __loop_range2 = range(len(ciffile[__pycitems[0]])) 139s for __pi2 in __loop_range2: 139s if ciffile["_model_site.symop"][__pi2]!='1_555': 139s continue 139s 139s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 139s 139s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 139s 139s label = ciffile["_model_site.label"][__pi2] 139s 139s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 139s print('names in cat = %s' % repr(__pyallitems)) 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('names in cat -> %s' % repr(__pycitems)) 139s if len(__pycitems)==0: 139s __pydummy = ciffile['_space_group_symop.id'] 139s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 139s print('After category creation, names in cat ->' + repr(__pycitems)) 139s 139s __loop_range3 = range(len(ciffile[__pycitems[0]])) 139s for ns in __loop_range3: 139s 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]) 139s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 139s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 139s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 139s tran = list( StarList([i,j,k])) 139s bxyz = drel_runtime.drel_add(axyz,tran) 139s 139s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 139s 139s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 139s 139s if dradc: 139s continue 139s 139s 139s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 139s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 139s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 139s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 139s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 139s 139s 139s 139s 139s 139s 139s 139s 139s 139s 139s 140s 140s Target id: _atom_sites_cartn_transform.mat_33 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 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 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 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 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 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 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 '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 '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 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 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 '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 demo_dic0.1.1 is a DDLm dictionary 140s Import mode All applied to following frames 140s [] 140s Loopable cats:['diffrn_radiation', 'diffrn_refln', 'diffrn_scan_axis', 'diffrn_radiation_wavelength', 'axis', 'diffrn_scan_frame_axis', 'diffrn_detector_monolithic_element', 'array_intensities', 'diffrn_data_frame', 'diffrn_detector', 'array_structure_list_axis', 'array_structure_list', 'diffrn_detector_element', 'scan_array_data', 'detector_axis', 'array_element_size', 'simple_array_axis', 'diffrn_scan_simple_frames', 'diffrn_detector_axis', 'array_data', 'diffrn_scan_frame', 'simple_data_axis', 'diffrn_scan_frame_monitor', 'diffrn_measurement_axis', 'full_frame', 'diffrn_detector_monolithic', 'array_structure', 'diffrn_scan', 'array_structure_list_section', 'diffrn_measurement', 'goniometer_axis', 'diffrn_scan_simple'] 140s Expansion list:{} 140s Expansion cat/obj values: {} 140s Keys for categories{'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'detector_axis': [['_detector_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']]} 140s Doing full dictionary initialisation 140s Target id: _diffrn_data_frame.key 140s Found explicit loop category alias: ddf for diffrn_data_frame 140s Target id: _axis.vector 140s Target id: _diffrn_data_frame.detector_element_key 140s Target id: _simple_array_axis.offset_convention2 140s Found explicit loop category alias: saa for simple_array_axis 140s Target id: _axis.vector[1] 140s Target id: _diffrn_detector.number_of_elements 140s Found explicit loop category alias: dd for diffrn_detector 140s Target id: scan_array_data 140s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 140s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 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['_'] 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 __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 140s 140s 140s 140s Target id: _axis.vector[3] 140s Target id: simple_array_axis 140s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 140s seen_sets = list() 140s seen_axes = list() 140s coupled_sets = list() 140s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 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['_array_structure_list_axis.axis_set_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_range1 = range(len(ciffile[__pycitems[0]])) 140s for __pi1 in __loop_range1: 140s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 140s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 140s 140s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 140s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 140s 140s else: 140s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 140s 140s 140s 140s coupled_axes = list() 140s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 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['_array_structure_list_axis.axis_set_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 __pi2 in __loop_range2: 140s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 140s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 140s 140s 140s __pyallitems = {'_axis.vector', '_axis.type', '_axis.vector_convention2', '_axis.offset_convention2', '_axis.vector[3]', '_axis.offset[2]', '_axis.key', '_axis.offset[1]', '_axis.rotation_axis', '_axis.depends_on', '_axis.equipment_component', '_axis.vector[1]', '_axis.rotation', '_axis.equipment', '_axis.offset', '_axis.system', '_axis.offset[3]', '_axis.id', '_axis.vector[2]'} 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['_axis.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 __pi2 in __loop_range2: 140s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 140s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 140s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 140s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 140s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 140s 140s 140s 140s 140s Target id: diffrn_scan_simple_frames 140s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 140s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 140s for __pi1 in __loop_range1: 140s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 140s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 140s __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)]]}) 140s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 140s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 140s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 140s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 140s __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))])]}) 140s 140s 140s 140s 140s Target id: _diffrn_scan.frame_id_start 140s Found explicit loop category alias: ds for diffrn_scan 140s Target id: _diffrn_scan.number_of_scanned_axes 140s Found explicit loop category alias: ds for diffrn_scan 140s Target id: _axis.vector_convention2 140s Target id: _diffrn_scan_axis.key 140s Target id: array_data 140s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 140s __pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.element_id'} 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['_diffrn_scan_simple_frames.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 __pi2 in __loop_range2: 140s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 140s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 140s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 140s 140s 140s 140s 140s Target id: _diffrn_scan_simple_frames.id 140s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 140s Target id: _axis.key 140s Target id: diffrn_scan_frame 140s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 140s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 140s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 140s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 140s 140s 140s 140s Target id: simple_data_axis 140s Set sub_subject to diffrn_scan 140s Set sub_subject to full_frame 140s Set sub_subject to diffrn_scan_simple 140s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 140s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 140s for __pi1 in __loop_range1: 140s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 140s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 140s 140s frame_key = StarList([scan_id,one_frame_id]) 140s 140s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 140s 140s maxprec = 0 140s 140s __pyallitems = {'_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.array_id', '_array_structure_list.axis_set_id'} 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['_array_structure_list.array_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 __pi2 in __loop_range2: 140s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 140s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 140s precedence = ciffile["_array_structure_list.precedence"][__pi2] 140s 140s maxprec = max( StarList([maxprec,precedence])) 140s 140s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 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['_array_structure_list_axis.axis_set_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 __pi3 in __loop_range3: 140s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 140s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 140s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 140s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 140s 140s 140s 140s 140s 140s 140s 140s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 140s __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')]}) 140s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 140s 140s 140s 140s 140s Target id: _full_frame.scan_id 140s Target id: _simple_array_axis.vector_convention2 140s Found explicit loop category alias: saa for simple_array_axis 140s Target id: _scan_array_data.array_data 140s Found explicit loop category alias: sad for scan_array_data 140s Set sub_subject to diffrn_scan 140s Set sub_subject to diffrn_scan_frame 140s Set sub_subject to full_frame 140s Set sub_subject to array_data 140s Target id: _diffrn_scan_simple.axis_id 140s Found explicit loop category alias: dss for diffrn_scan_simple 140s Target id: _axis.offset_convention2 140s Target id: _diffrn_detector_monolithic_element.key 140s Target id: _diffrn_detector_element.key 140s Target id: _array_structure_list_axis.id 140s Target id: _axis.offset 140s Target id: _array_structure_list.id 140s Target id: _diffrn_scan.number_of_detectors 140s Target id: _axis.vector[2] 140s Target id: _diffrn_scan_frame.key 140s Target id: _full_frame.frame_id 140s Target id: _full_frame.id 140s All recursive calls will set allow_defaults to False 140s Recursion watch: call stack: ['_diffrn_detector_monolithic.id'] 140s Aliases for _diffrn_detector_monolithic.id: [] 140s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 140s Recursion watch: call stack: ['_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 140s Aliases for _diffrn_detector.number_of_elements: [] 140s Executing function for _diffrn_detector.number_of_elements: 140s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 140s Function passed variables 'adscq210-sn457' 141s names in cat = {'_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.reference_center_fast'}. 141s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 141s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 141s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 141s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.type'] 141s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 141s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 141s Turning [1] into string 141s 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']} 141s Set _diffrn_detector.number_of_elements to derived value [1] 141s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 141s Source dataname set: {'number_of_axes', 'description', 'id', 'make', 'diffrn_id', 'layer_thickness', 'number_of_elements', 'gain_setting'} 141s Target dataname set: {'id'} 141s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 141s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 141s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 141s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 141s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 141s 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']} 141s Fixing item order for ['_diffrn_detector_monolithic.id'] 141s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 141s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 141s CIF_CORE3.0.06 is a DDLm dictionary 141s Import mode All applied to following frames 141s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 141s TEMPL_ATTR1.4.08 is a DDLm dictionary 141s Import mode All applied to following frames 141s [] 141s Loopable cats:[] 141s Expansion list:{} 141s Expansion cat/obj values: {} 141s Keys for categories{} 141s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 141s COM_VAL1.4.05 is a DDLm dictionary 141s Import mode All applied to following frames 141s [] 141s Loopable cats:[] 141s Expansion list:{} 141s Expansion cat/obj values: {} 141s Keys for categories{} 141s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 141s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 141s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 141s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 142s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 142s Doing full dictionary initialisation 142s Target id: _refln.d_spacing 142s Target id: _cell.reciprocal_angle_beta 142s Found explicit loop category alias: c for cell 142s Target id: _atom_site.site_symmetry_multiplicity 142s Found explicit loop category alias: a for atom_site 142s Target id: _diffrn_reflns.limit_min 142s Found explicit loop category alias: t for diffrn_reflns 142s Target id: _refine_ls.f_calc_precision 142s Target id: _atom_type_scat.hi_ang_fox_coeffs 142s Found explicit loop category alias: t for atom_type_scat 142s Target id: _exptl_crystal.density_diffrn 142s Target id: _cell.reciprocal_angle_alpha 142s Found explicit loop category alias: c for cell 142s Target id: _atom_sites_cartn_transform.mat_12 142s Target id: _space_group_symop.rt 142s Target id: _atom_sites_cartn_transform.mat_31 142s Target id: _diffrn_standard_refln.hkl 142s Found explicit loop category alias: d for diffrn_standard_refln 142s Target id: _refln.b_calc 142s Target id: _reflns.limit_max 142s Found explicit loop category alias: t for reflns 142s Target id: _atom_sites_cartn_transform.vector 142s Target id: _atom_sites_cartn_transform.mat_11 142s Target id: _cell.orthogonal_matrix 142s Found explicit loop category alias: c for cell 142s Target id: _atom_site.tensor_beta 142s Found explicit loop category alias: a for atom_site 142s Target id: _atom_type_scat.cromer_mann_coeffs 142s Found explicit loop category alias: t for atom_type_scat 142s Target id: _atom_site_aniso.matrix_u 142s Found explicit loop category alias: a for atom_site_aniso 142s Target id: _atom_type_scat.dispersion_real 142s Found explicit loop category alias: q for atom_type_scat 142s Target id: _refln.f_squared_meas_su 142s Target id: _refln.b_meas 142s Target id: _diffrn_reflns_transf_matrix.tij 142s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 142s Target id: _display_colour.rgb 142s Found explicit loop category alias: c for display_colour 142s Target id: _atom_site.type_symbol 142s Target id: _refln.form_factor_table 142s Found explicit loop category alias: r for refln 142s Target id: _refine_ls.r_factor_all 142s Target id: _refine_diff.density_rms 142s Target id: _atom_type.key 142s Target id: _model_site.adp_matrix_beta 142s Found explicit loop category alias: m for model_site 142s Set sub_subject to atom_site 142s Set sub_subject to space_group_symop 142s Target id: _atom_sites_cartn_transform.mat_21 142s Target id: _model_site.radius_bond 142s Found explicit loop category alias: m for model_site 142s Found category used as item tag: subscribing 142s Set sub_subject to atom_type 142s Target id: _cell.reciprocal_vector_b 142s Found explicit loop category alias: c for cell 142s Target id: _cell.convert_uiso_to_uij 142s Found explicit loop category alias: c for cell 142s Target id: _geom_angle.value 142s Found explicit loop category alias: a for geom_angle 142s Found category used as item tag: subscribing 142s Set sub_subject to atom_site 142s Target id: _refln.f_meas_su 142s Target id: _cell.reciprocal_length_a 142s Target id: _cell.metric_tensor 142s Found explicit loop category alias: c for cell 142s Target id: _model_site.type_symbol 142s Target id: _space_group.crystal_system 142s Target id: _model_site.adp_eigen_system 142s Target id: _diffrn_orient_refln.hkl 142s Found explicit loop category alias: a for diffrn_orient_refln 142s Target id: _atom_site.cartn_xyz 142s Found explicit loop category alias: a for atom_site 142s Target id: _atom_site_aniso.type_symbol 142s Target id: _model_site.cartn_xyz 142s Found explicit loop category alias: m for model_site 142s Target id: _cell.vector_a 142s Target id: _geom_hbond.angle_dha 142s Found explicit loop category alias: a for geom_hbond 142s Found category used as item tag: subscribing 142s Set sub_subject to atom_site 142s Target id: _refln.phase_calc 142s Target id: _atom_type.number_in_cell 142s Found explicit loop category alias: t for atom_type 142s Target id: _refln.f_complex 142s Found explicit loop category alias: r for refln 142s Found category used as item tag: subscribing 142s Set sub_subject to atom_type_scat 142s Target id: _space_group.multiplicity 142s Target id: model_site 142s Found category used as item tag: subscribing 142s Set sub_subject to atom_type 142s Found category used as item tag: subscribing 142s Set sub_subject to atom_type 142s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 142s atomlist = list() 142s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 142s print('names in cat = %s' % repr(__pyallitems)) 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('names in cat -> %s' % repr(__pycitems)) 142s if len(__pycitems)==0: 142s __pydummy = ciffile['_atom_site.label'] 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('After category creation, names in cat ->' + repr(__pycitems)) 142s 142s __loop_range1 = range(len(ciffile[__pycitems[0]])) 142s for __pi1 in __loop_range1: 142s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 142s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 142s 142s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 142s 142s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 142s 142s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 142s 142s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 142s 142s 142s molelist = list() 142s dmin = ciffile['_geom.bond_distance_min'] 142s m = 0 142s n = 0 142s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 142s if m1!=0: 142s continue 142s 142s m = drel_runtime.aug_add(m,1) 142s 142s n = drel_runtime.aug_add(n,1) 142s 142s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 142s 142s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 142s 142s while True: 142s connect = "no" 142s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 142s if m2!=m: 142s continue 142s 142s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 142s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 142s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 142s print('names in cat = %s' % repr(__pyallitems)) 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('names in cat -> %s' % repr(__pycitems)) 142s if len(__pycitems)==0: 142s __pydummy = ciffile['_space_group_symop.id'] 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('After category creation, names in cat ->' + repr(__pycitems)) 142s 142s __loop_range2 = range(len(ciffile[__pycitems[0]])) 142s for ns in __loop_range2: 142s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 142s bxyz,tran = Closest( axyz,a2,ciffile) 142s 142s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 142s 142s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 142s 142s if d>dmin and d %s' % repr(__pycitems)) 142s if len(__pycitems)==0: 142s __pydummy = ciffile['_model_site.label'] 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('After category creation, names in cat ->' + repr(__pycitems)) 142s 142s __loop_range1 = range(len(ciffile[__pycitems[0]])) 142s for i in __loop_range1: 142s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 142s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 142s print('names in cat = %s' % repr(__pyallitems)) 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('names in cat -> %s' % repr(__pycitems)) 142s if len(__pycitems)==0: 142s __pydummy = ciffile['_model_site.label'] 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('After category creation, names in cat ->' + repr(__pycitems)) 142s 142s __loop_range2 = range(len(ciffile[__pycitems[0]])) 142s for j in __loop_range2: 142s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 142s continue 142s 142s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 142s 142s d1 = numpy.linalg.norm( v1) 142s 142s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 142s continue 142s 142s 142s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 142s 142s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 142s print('names in cat = %s' % repr(__pyallitems)) 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('names in cat -> %s' % repr(__pycitems)) 142s if len(__pycitems)==0: 142s __pydummy = ciffile['_model_site.label'] 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('After category creation, names in cat ->' + repr(__pycitems)) 142s 142s __loop_range3 = range(len(ciffile[__pycitems[0]])) 142s __loop_range3 = [a for a in __loop_range3 if a > j] 142s for k in __loop_range3: 142s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 142s continue 142s 142s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 142s 142s d2 = numpy.linalg.norm( v2) 142s 142s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 142s continue 142s 142s 142s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 142s 142s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 142s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 142s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 142s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 142s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 142s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 142s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 142s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 142s 142s 142s 142s 142s 142s 142s 142s 142s Target id: _space_group_symop.r 142s Target id: _atom_site.fract_xyz 142s Found explicit loop category alias: a for atom_site 142s Target id: _refln.hkl 142s Found explicit loop category alias: r for refln 142s Target id: _cell.reciprocal_length_b 142s Target id: _model_site.fract_xyz 142s Found explicit loop category alias: m for model_site 142s Found category used as item tag: subscribing 142s Set sub_subject to atom_site 142s Target id: _cell.reciprocal_length_c 142s Target id: _cell.reciprocal_orthogonal_matrix 142s Target id: _cell.reciprocal_metric_tensor 142s Found explicit loop category alias: c for cell 142s Target id: _cell.vector_c 142s Target id: _refln.sin_theta_over_lambda 142s Found explicit loop category alias: r for refln 142s Target id: _cell.reciprocal_vector_c 142s Found explicit loop category alias: c for cell 142s Target id: _atom_sites_cartn_transform.mat_23 142s Target id: _space_group_symop.seitz_matrix 142s Target id: _atom_sites_cartn_transform.matrix 142s Target id: _cell.vector_b 142s Target id: _exptl_crystal.colour 142s Target id: _geom_hbond.distance_da 142s Found explicit loop category alias: g for geom_hbond 142s Found category used as item tag: subscribing 142s Set sub_subject to atom_site 142s Found category used as item tag: subscribing 142s Set sub_subject to atom_site 142s Target id: _atom_type.radius_contact 142s Target id: _refine_diff.density_max 142s Target id: geom_bond 142s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 142s dmin = ciffile['_geom.bond_distance_min'] 142s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 142s print('names in cat = %s' % repr(__pyallitems)) 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('names in cat -> %s' % repr(__pycitems)) 142s if len(__pycitems)==0: 142s __pydummy = ciffile['_model_site.label'] 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('After category creation, names in cat ->' + repr(__pycitems)) 142s 142s __loop_range1 = range(len(ciffile[__pycitems[0]])) 142s for i in __loop_range1: 142s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 142s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 142s print('names in cat = %s' % repr(__pyallitems)) 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('names in cat -> %s' % repr(__pycitems)) 142s if len(__pycitems)==0: 142s __pydummy = ciffile['_model_site.label'] 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('After category creation, names in cat ->' + repr(__pycitems)) 142s 142s __loop_range2 = range(len(ciffile[__pycitems[0]])) 142s for j in __loop_range2: 142s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 142s continue 142s 142s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 142s 142s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 142s continue 142s 142s 142s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 142s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 142s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 142s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 142s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 142s 142s 142s 142s 142s 142s 142s Target id: _diffrn_refln.hkl 142s Found explicit loop category alias: a for diffrn_refln 142s Target id: _cell.atomic_mass 142s Target id: _atom_type_scat.dispersion_imag 142s Found explicit loop category alias: q for atom_type_scat 142s Target id: _atom_sites_cartn_transform.mat_22 142s Target id: _geom_hbond.distance_ha 142s Found explicit loop category alias: g for geom_hbond 142s Found category used as item tag: subscribing 142s Set sub_subject to atom_site 142s Found category used as item tag: subscribing 142s Set sub_subject to atom_site 142s Target id: _reflns_shell.d_res_limits 142s Found explicit loop category alias: s for reflns_shell 142s Target id: _cell.convert_uij_to_betaij 142s Found explicit loop category alias: c for cell 142s Target id: _cell.reciprocal_angle_gamma 142s Found explicit loop category alias: c for cell 142s Target id: _refln.f_squared_calc 142s Target id: _refln.f_squared_meas 142s Target id: _refln.a_calc 142s Target id: _space_group_symop.t 142s Target id: _cell.volume 142s Found explicit loop category alias: c for cell 142s Target id: _atom_sites_fract_transform.matrix 142s Found explicit loop category alias: a for atom_sites_fract_transform 142s Target id: _refine_diff.density_min 142s Target id: _model_site.radius_contact 142s Found explicit loop category alias: m for model_site 142s Found category used as item tag: subscribing 142s Set sub_subject to atom_type 142s Target id: _atom_sites_cartn_transform.mat_32 142s Target id: _reflns.limit_min 142s Found explicit loop category alias: t for reflns 142s Target id: atom_type 142s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 142s typelist = list() 142s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 142s print('names in cat = %s' % repr(__pyallitems)) 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('names in cat -> %s' % repr(__pycitems)) 142s if len(__pycitems)==0: 142s __pydummy = ciffile['_atom_site.label'] 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('After category creation, names in cat ->' + repr(__pycitems)) 142s 142s __loop_range1 = range(len(ciffile[__pycitems[0]])) 142s for __pi1 in __loop_range1: 142s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 142s if type not in typelist: 142s typelist = drel_runtime.aug_append(typelist,type) 142s 142s 142s 142s for type in copy(typelist): 142s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 142s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 142s 142s 142s 142s Target id: _geom_contact.distance 142s Found explicit loop category alias: c for geom_contact 142s Found category used as item tag: subscribing 142s Set sub_subject to atom_site 142s Target id: _exptl_crystal.f_000 142s Target id: _atom_type_scat.dispersion 142s Found explicit loop category alias: s for atom_type_scat 142s Target id: geom_torsion 142s Syntax error at position 1410, line 102304 token =, value = 142s Surrounding text: .atom_site_label_1 = m1.label 142s .atom_site_label_2 *= m2.label 142s .atom_site_label_3 = m3.label 142s 142s Syntax error in method for geom_torsion; leaving as is 142s ("", 'SyntaxError()') 142s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 142s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 142s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 142s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 142s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 142s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 142s tok = call_errorfunc(self.errorfunc, errtoken, self) 142s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 142s r = errorfunc(token) 142s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 142s raise SyntaxError 142s None 142s Target id: _diffrn_reflns.limit_max 142s Found explicit loop category alias: t for diffrn_reflns 142s Target id: _atom_sites_cartn_transform.mat_13 142s Target id: _geom_bond.distance 142s Found explicit loop category alias: b for geom_bond 142s Found category used as item tag: subscribing 142s Set sub_subject to atom_site 142s Target id: _atom_site_aniso.matrix_b 142s Found explicit loop category alias: a for atom_site_aniso 142s Target id: _space_group_symop.id 142s Target id: _refln.f_meas 142s Target id: _cell_measurement_refln.hkl 142s Found explicit loop category alias: c for cell_measurement_refln 142s Target id: _geom_hbond.distance_dh 142s Found explicit loop category alias: g for geom_hbond 142s Found category used as item tag: subscribing 142s Set sub_subject to atom_site 142s Found category used as item tag: subscribing 142s Set sub_subject to atom_site 142s Target id: _exptl_crystal_face.hkl 142s Found explicit loop category alias: f for exptl_crystal_face 142s Target id: _atom_sites_fract_transform.vector 142s Found explicit loop category alias: t for atom_sites_fract_transform 142s Target id: _diffrn_orient_matrix.ubij 142s Found explicit loop category alias: o for diffrn_orient_matrix 142s Target id: _refln.intensity_calc 142s Target id: geom_contact 142s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 142s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 142s print('names in cat = %s' % repr(__pyallitems)) 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('names in cat -> %s' % repr(__pycitems)) 142s if len(__pycitems)==0: 142s __pydummy = ciffile['_model_site.label'] 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('After category creation, names in cat ->' + repr(__pycitems)) 142s 142s __loop_range1 = range(len(ciffile[__pycitems[0]])) 142s for __pi1 in __loop_range1: 142s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 142s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 142s 142s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 142s print('names in cat = %s' % repr(__pyallitems)) 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('names in cat -> %s' % repr(__pycitems)) 142s if len(__pycitems)==0: 142s __pydummy = ciffile['_model_site.label'] 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('After category creation, names in cat ->' + repr(__pycitems)) 142s 142s __loop_range2 = range(len(ciffile[__pycitems[0]])) 142s for __pi2 in __loop_range2: 142s if ciffile["_model_site.symop"][__pi2]!='1_555': 142s continue 142s 142s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 142s 142s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 142s 142s label = ciffile["_model_site.label"][__pi2] 142s 142s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 142s print('names in cat = %s' % repr(__pyallitems)) 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('names in cat -> %s' % repr(__pycitems)) 142s if len(__pycitems)==0: 142s __pydummy = ciffile['_space_group_symop.id'] 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('After category creation, names in cat ->' + repr(__pycitems)) 142s 142s __loop_range3 = range(len(ciffile[__pycitems[0]])) 142s for ns in __loop_range3: 142s 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]) 142s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 142s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 142s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 142s tran = list( StarList([i,j,k])) 142s bxyz = drel_runtime.drel_add(axyz,tran) 142s 142s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 142s 142s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 142s 142s if dradc: 142s continue 142s 142s 142s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 142s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 142s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 142s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 142s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 142s 142s 142s 142s 142s 142s 142s 142s 142s 142s 142s 142s 142s Target id: _atom_sites_cartn_transform.mat_33 142s 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 }"] 142s 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 }'] 142s 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 }"] 142s 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 }"] 142s 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 }'] 142s 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 }'] 142s 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 }"] 142s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 142s def SymLat (s,ciffile): 142s if s[0]==' ': 142s v = StarList([5,5,5]) 142s 142s else: 142s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 142s 142s SymLat = numpy.subtract(v,5) 142s 142s 142s return SymLat 142s 142s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 142s def SeitzFromJones (j,ciffile): 142s joneschrs = "123456xyz/,+- " 142s 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') 142s 142s axis = 0 142s 142s sign = 1 142s 142s inum = 0 142s 142s for i in range(0,numpy.subtract(len( j),1)+1,1): 142s c = j[i] 142s if c not in joneschrs: 142s print( 'illegal char in symmetry xyz') 142s 142s 142s if c==' ': 142s continue 142s 142s 142s if c==',': 142s axis = drel_runtime.aug_add(axis,1) 142s inum = 0 142s 142s sign = 1 142s 142s 142s elif c=='+': 142s sign = drel_runtime.drel_dot(+1,1) 142s 142s elif c=='-': 142s sign = drel_runtime.drel_dot(-1,1) 142s 142s elif c=='x': 142s s[axis,0] = sign 142s 142s elif c=='y': 142s s[axis,1] = sign 142s 142s elif c=='z': 142s s[axis,2] = sign 142s 142s else: 142s if inum==0: 142s m = int( c) 142s 142s if inum==1 and c!='/': 142s print( 'illegal num in symmetry xyz') 142s 142s 142s if inum==2: 142s n = int( c) 142s if n==5: 142s print( 'illegal translation in symmetry xyz') 142s 142s 142s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 142s 142s sign = 1 142s 142s 142s 142s inum = drel_runtime.aug_add(inum,1) 142s 142s 142s 142s 142s 142s SeitzFromJones = s 142s 142s 142s return SeitzFromJones 142s 142s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 142s def Symop (n,t,ciffile): 142s d = drel_runtime.drel_add(t,5) 142s 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])) 142s 142s 142s return Symop 142s 142s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 142s def SymKey (s,ciffile): 142s if s=='.': 142s n = 1 142s 142s else: 142s n = int( s[0]) 142s 142s SymKey = n 142s 142s 142s return SymKey 142s 142s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 142s def Closest (v,w,ciffile): 142s d = numpy.subtract(v,w) 142s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 142s 142s Closest = list( [drel_runtime.drel_add(v,t),t]) 142s 142s 142s return Closest 142s 142s Set sub_subject to space_group_symop 142s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 142s def SymEquiv (c,x,ciffile): 142s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 142s 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)) 142s 142s 142s return SymEquiv 142s 142s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 142s def AtomType (s,ciffile): 142s m = len( s) 142s n = 1 142s 142s if m>1 and s[1] not in '0123456789': 142s n = 2 142s 142s 142s if m>2 and s[2] in '+-': 142s n = 3 142s 142s 142s if m>3 and s[3] in '+-': 142s n = 4 142s 142s 142s AtomType = s[0:n] 142s 142s 142s return AtomType 142s 142s demo_dic0.1.1 is a DDLm dictionary 142s Import mode All applied to following frames 142s [] 142s Loopable cats:['diffrn_radiation', 'diffrn_refln', 'diffrn_scan_axis', 'diffrn_radiation_wavelength', 'axis', 'diffrn_scan_frame_axis', 'diffrn_detector_monolithic_element', 'array_intensities', 'diffrn_data_frame', 'diffrn_detector', 'array_structure_list_axis', 'array_structure_list', 'diffrn_detector_element', 'scan_array_data', 'detector_axis', 'array_element_size', 'simple_array_axis', 'diffrn_scan_simple_frames', 'diffrn_detector_axis', 'array_data', 'diffrn_scan_frame', 'simple_data_axis', 'diffrn_scan_frame_monitor', 'diffrn_measurement_axis', 'full_frame', 'diffrn_detector_monolithic', 'array_structure', 'diffrn_scan', 'array_structure_list_section', 'diffrn_measurement', 'goniometer_axis', 'diffrn_scan_simple'] 142s Expansion list:{} 142s Expansion cat/obj values: {} 142s Keys for categories{'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'detector_axis': [['_detector_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']]} 142s Doing full dictionary initialisation 142s Target id: _diffrn_data_frame.key 142s Found explicit loop category alias: ddf for diffrn_data_frame 142s Target id: _axis.vector 142s Target id: _diffrn_data_frame.detector_element_key 142s Target id: _simple_array_axis.offset_convention2 142s Found explicit loop category alias: saa for simple_array_axis 142s Target id: _axis.vector[1] 142s Target id: _diffrn_detector.number_of_elements 142s Found explicit loop category alias: dd for diffrn_detector 142s Target id: scan_array_data 142s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 142s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 142s print('names in cat = %s' % repr(__pyallitems)) 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('names in cat -> %s' % repr(__pycitems)) 142s if len(__pycitems)==0: 142s __pydummy = ciffile['_'] 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('After category creation, names in cat ->' + repr(__pycitems)) 142s 142s __loop_range1 = range(len(ciffile[__pycitems[0]])) 142s for __pi1 in __loop_range1: 142s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 142s 142s 142s 142s Target id: _axis.vector[3] 142s Target id: simple_array_axis 142s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 142s seen_sets = list() 142s seen_axes = list() 142s coupled_sets = list() 142s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 142s print('names in cat = %s' % repr(__pyallitems)) 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('names in cat -> %s' % repr(__pycitems)) 142s if len(__pycitems)==0: 142s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('After category creation, names in cat ->' + repr(__pycitems)) 142s 142s __loop_range1 = range(len(ciffile[__pycitems[0]])) 142s for __pi1 in __loop_range1: 142s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 142s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 142s 142s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 142s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 142s 142s else: 142s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 142s 142s 142s 142s coupled_axes = list() 142s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 142s print('names in cat = %s' % repr(__pyallitems)) 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('names in cat -> %s' % repr(__pycitems)) 142s if len(__pycitems)==0: 142s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('After category creation, names in cat ->' + repr(__pycitems)) 142s 142s __loop_range2 = range(len(ciffile[__pycitems[0]])) 142s for __pi2 in __loop_range2: 142s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 142s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 142s 142s 142s __pyallitems = {'_axis.vector', '_axis.type', '_axis.vector_convention2', '_axis.offset_convention2', '_axis.vector[3]', '_axis.offset[2]', '_axis.key', '_axis.offset[1]', '_axis.rotation_axis', '_axis.depends_on', '_axis.equipment_component', '_axis.vector[1]', '_axis.rotation', '_axis.equipment', '_axis.offset', '_axis.system', '_axis.offset[3]', '_axis.id', '_axis.vector[2]'} 142s print('names in cat = %s' % repr(__pyallitems)) 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('names in cat -> %s' % repr(__pycitems)) 142s if len(__pycitems)==0: 142s __pydummy = ciffile['_axis.id'] 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('After category creation, names in cat ->' + repr(__pycitems)) 142s 142s __loop_range2 = range(len(ciffile[__pycitems[0]])) 142s for __pi2 in __loop_range2: 142s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 142s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 142s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 142s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 142s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 142s 142s 142s 142s 142s Target id: diffrn_scan_simple_frames 142s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 142s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 142s print('names in cat = %s' % repr(__pyallitems)) 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('names in cat -> %s' % repr(__pycitems)) 142s if len(__pycitems)==0: 142s __pydummy = ciffile['_scan_array_data.scan_id'] 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('After category creation, names in cat ->' + repr(__pycitems)) 142s 142s __loop_range1 = range(len(ciffile[__pycitems[0]])) 142s for __pi1 in __loop_range1: 142s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 142s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 142s __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)]]}) 142s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 142s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 142s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 142s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 142s __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))])]}) 142s 142s 142s 142s 142s Target id: _diffrn_scan.frame_id_start 142s Found explicit loop category alias: ds for diffrn_scan 142s Target id: _diffrn_scan.number_of_scanned_axes 142s Found explicit loop category alias: ds for diffrn_scan 142s Target id: _axis.vector_convention2 142s Target id: _diffrn_scan_axis.key 142s Target id: array_data 142s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 142s __pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.element_id'} 142s print('names in cat = %s' % repr(__pyallitems)) 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('names in cat -> %s' % repr(__pycitems)) 142s if len(__pycitems)==0: 142s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('After category creation, names in cat ->' + repr(__pycitems)) 142s 142s __loop_range2 = range(len(ciffile[__pycitems[0]])) 142s for __pi2 in __loop_range2: 142s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 142s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 142s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 142s 142s 142s 142s 142s Target id: _diffrn_scan_simple_frames.id 142s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 142s Target id: _axis.key 142s Target id: diffrn_scan_frame 142s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 142s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 142s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 142s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 142s 142s 142s 142s Target id: simple_data_axis 142s Set sub_subject to diffrn_scan 142s Set sub_subject to full_frame 142s Set sub_subject to diffrn_scan_simple 142s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 142s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 142s print('names in cat = %s' % repr(__pyallitems)) 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('names in cat -> %s' % repr(__pycitems)) 142s if len(__pycitems)==0: 142s __pydummy = ciffile['_scan_array_data.scan_id'] 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('After category creation, names in cat ->' + repr(__pycitems)) 142s 142s __loop_range1 = range(len(ciffile[__pycitems[0]])) 142s for __pi1 in __loop_range1: 142s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 142s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 142s 142s frame_key = StarList([scan_id,one_frame_id]) 142s 142s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 142s 142s maxprec = 0 142s 142s __pyallitems = {'_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.array_id', '_array_structure_list.axis_set_id'} 142s print('names in cat = %s' % repr(__pyallitems)) 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('names in cat -> %s' % repr(__pycitems)) 142s if len(__pycitems)==0: 142s __pydummy = ciffile['_array_structure_list.array_id'] 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('After category creation, names in cat ->' + repr(__pycitems)) 142s 142s __loop_range2 = range(len(ciffile[__pycitems[0]])) 142s for __pi2 in __loop_range2: 142s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 142s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 142s precedence = ciffile["_array_structure_list.precedence"][__pi2] 142s 142s maxprec = max( StarList([maxprec,precedence])) 142s 142s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 142s print('names in cat = %s' % repr(__pyallitems)) 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('names in cat -> %s' % repr(__pycitems)) 142s if len(__pycitems)==0: 142s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 142s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 142s print('After category creation, names in cat ->' + repr(__pycitems)) 142s 142s __loop_range3 = range(len(ciffile[__pycitems[0]])) 142s for __pi3 in __loop_range3: 142s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 142s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 142s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 142s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 142s 142s 142s 142s 142s 142s 142s 142s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 142s __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')]}) 142s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 142s 142s 142s 142s 142s Target id: _full_frame.scan_id 142s Target id: _simple_array_axis.vector_convention2 142s Found explicit loop category alias: saa for simple_array_axis 142s Target id: _scan_array_data.array_data 142s Found explicit loop category alias: sad for scan_array_data 142s Set sub_subject to diffrn_scan 142s Set sub_subject to diffrn_scan_frame 142s Set sub_subject to full_frame 142s Set sub_subject to array_data 142s Target id: _diffrn_scan_simple.axis_id 142s Found explicit loop category alias: dss for diffrn_scan_simple 142s Target id: _axis.offset_convention2 142s Target id: _diffrn_detector_monolithic_element.key 142s Target id: _diffrn_detector_element.key 142s Target id: _array_structure_list_axis.id 142s Target id: _axis.offset 142s Target id: _array_structure_list.id 142s Target id: _diffrn_scan.number_of_detectors 142s Target id: _axis.vector[2] 142s Target id: _diffrn_scan_frame.key 142s Target id: _full_frame.frame_id 142s Target id: _full_frame.id 142s All recursive calls will set allow_defaults to False 142s Recursion watch: call stack: ['_full_frame.id'] 142s Aliases for _full_frame.id: [] 142s **Now constructing category full_frame using DDLm attributes** 142s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.detector_element_key'] 142s Aliases for _diffrn_data_frame.detector_element_key: [] 142s Executing function for _diffrn_data_frame.detector_element_key: 142s _diffrn_data_frame.detector_element_id: is_value False provide_value True value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 142s _diffrn_data_frame.detector_id: is_value False provide_value True value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 142s Function passed variables 'element1' 'adscq210-sn457' 142s Function passed variables 'element1' 'adscq210-sn457' 142s Function passed variables 'element1' 'adscq210-sn457' 142s Function passed variables 'element1' 'adscq210-sn457' 142s Function passed variables 'element1' 'adscq210-sn457' 142s Adding _diffrn_data_frame.detector_element_key, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.id'] 142s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 142s _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']] 142s 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']} 142s 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']] 142s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key'] 142s Aliases for _diffrn_detector_monolithic_element.key: [] 142s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 142s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 142s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 142s Aliases for _diffrn_detector_monolithic.id: [] 142s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 142s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 142s Aliases for _diffrn_detector.number_of_elements: [] 142s Executing function for _diffrn_detector.number_of_elements: 142s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 142s Function passed variables 'adscq210-sn457' 142s names in cat = {'_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.reference_center_fast'} 142s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 142s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 142s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 142s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.type'] 142s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 142s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 142s Turning [1] into string 142s 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']} 142s Set _diffrn_detector.number_of_elements to derived value [1] 142s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 142s Source dataname set: {'number_of_axes', 'description', 'id', 'make', 'diffrn_id', 'layer_thickness', 'number_of_elements', 'gain_setting'} 142s Target dataname set: {'id'} 142s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 142s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 142s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 142s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 142s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 142s 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']} 142s Fixing item order for ['_diffrn_detector_monolithic.id'] 142s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 142s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 142s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 142s Aliases for _diffrn_detector_element.key: [] 142s Executing function for _diffrn_detector_element.key: 142s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 142s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 142s Function passed variables 'element1' 'adscq210-sn457' 142s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 142s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 142s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 142s 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']} 142s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 142s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 142s Source dataname set: {'reference_center_slow', 'key', 'id', 'reference_center_fast', 'detector_id', 'reference_center_units'} 142s Target dataname set: {'key', 'id', 'detector_id'} 142s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 142s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 142s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 142s Source dataname set: {'id'} 142s Target dataname set: {'key', 'id', 'detector_id'} 142s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 142s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 142s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 142s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 142s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 142s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 142s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 142s 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']} 142s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 142s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 142s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 142s 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']} 142s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.key'] 142s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 142s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 142s 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']} 142s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 142s **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']} 142s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 142s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.key'] 142s Aliases for _diffrn_data_frame.key: [] 142s Executing function for _diffrn_data_frame.key: 142s _diffrn_data_frame.scan_id: is_value False provide_value True value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 142s _diffrn_data_frame.id: is_value False provide_value True value ['FRAME1', 'Frame2', 'Frame3', 'Frame4', 'Frame5'] 142s Function passed variables 'scan1' 'frame1' 142s Function passed variables 'scan1' 'frame2' 142s Function passed variables 'scan1' 'frame3' 142s Function passed variables 'scan1' 'frame4' 142s Function passed variables 'scan1' 'frame5' 142s Adding _diffrn_data_frame.key, found pre-existing names: ['_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.id'] 142s _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']] 142s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 142s 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']} 142s Set _diffrn_data_frame.key to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 142s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 142s Source dataname set: {'center_units', 'scan_id', 'details', 'key', 'id', 'center_fast', 'center_slow', 'detector_id', 'detector_element_key', 'detector_element_id', 'array_section_id', 'array_id', 'binary_id'} 142s Target dataname set: {'scan_id', 'id', 'detector_element_key', 'detector_element_id', 'frame_id', 'array_id', 'binary_id'} 142s Projecting through following datanames from diffrn_data_frame to full_frame{'scan_id', 'detector_element_id', 'array_id', 'binary_id'} 142s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 142s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 142s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 142s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 142s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 142s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 142s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 142s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 142s Source dataname set: {'key', 'id', 'detector_id'} 142s Target dataname set: {'scan_id', 'id', 'detector_element_key', 'detector_element_id', 'frame_id', 'array_id', 'binary_id'} 142s Projecting through following datanames from diffrn_detector_monolithic_element to full_frameset() 142s Adding _full_frame.id, found pre-existing names: [] 142s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 142s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 142s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 142s 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']}. 142s Adding _full_frame.detector_element_key, found pre-existing names: ['_full_frame.id'] 142s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 142s _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']] 142s 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']} 142s Adding _full_frame.scan_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.id'] 142s _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']] 142s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 142s 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.scan_id']} 142s Adding _full_frame.detector_element_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.scan_id', '_full_frame.id'] 142s _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']] 142s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 143s 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.scan_id', '_full_frame.detector_element_id']} 143s Adding _full_frame.array_id, found pre-existing names: ['_full_frame.detector_element_id', '_full_frame.detector_element_key', '_full_frame.scan_id', '_full_frame.id'] 143s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 143s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 143s 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.scan_id', '_full_frame.detector_element_id', '_full_frame.array_id']} 143s Adding _full_frame.binary_id, found pre-existing names: ['_full_frame.detector_element_id', '_full_frame.detector_element_key', '_full_frame.array_id', '_full_frame.scan_id', '_full_frame.id'] 143s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 143s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 143s 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.scan_id', '_full_frame.detector_element_id', '_full_frame.array_id', '_full_frame.binary_id']} 143s Fixing item order for ['_full_frame.id'] 143s **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.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_full_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_full_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_full_frame.binary_id': ['1', '2', '3', '4', '5']} 143s Set _full_frame.id to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 143s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 143s Frames from monolithic detector:[['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 143s CIF_CORE3.0.06 is a DDLm dictionary 143s Import mode All applied to following frames 144s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 144s TEMPL_ATTR1.4.08 is a DDLm dictionary 144s Import mode All applied to following frames 144s [] 144s Loopable cats:[] 144s Expansion list:{} 144s Expansion cat/obj values: {} 144s Keys for categories{} 144s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 144s COM_VAL1.4.05 is a DDLm dictionary 144s Import mode All applied to following frames 144s [] 144s Loopable cats:[] 144s Expansion list:{} 144s Expansion cat/obj values: {} 144s Keys for categories{} 144s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 144s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 144s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 144s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 144s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 144s Doing full dictionary initialisation 144s Target id: _refln.d_spacing 144s Target id: _cell.reciprocal_angle_beta 144s Found explicit loop category alias: c for cell 144s Target id: _atom_site.site_symmetry_multiplicity 144s Found explicit loop category alias: a for atom_site 144s Target id: _diffrn_reflns.limit_min 144s Found explicit loop category alias: t for diffrn_reflns 144s Target id: _refine_ls.f_calc_precision 144s Target id: _atom_type_scat.hi_ang_fox_coeffs 144s Found explicit loop category alias: t for atom_type_scat 144s Target id: _exptl_crystal.density_diffrn 144s Target id: _cell.reciprocal_angle_alpha 144s Found explicit loop category alias: c for cell 144s Target id: _atom_sites_cartn_transform.mat_12 144s Target id: _space_group_symop.rt 144s Target id: _atom_sites_cartn_transform.mat_31 144s Target id: _diffrn_standard_refln.hkl 144s Found explicit loop category alias: d for diffrn_standard_refln 144s Target id: _refln.b_calc 144s Target id: _reflns.limit_max 144s Found explicit loop category alias: t for reflns 144s Target id: _atom_sites_cartn_transform.vector 144s Target id: _atom_sites_cartn_transform.mat_11 144s Target id: _cell.orthogonal_matrix 144s Found explicit loop category alias: c for cell 144s Target id: _atom_site.tensor_beta 144s Found explicit loop category alias: a for atom_site 144s Target id: _atom_type_scat.cromer_mann_coeffs 144s Found explicit loop category alias: t for atom_type_scat 144s Target id: _atom_site_aniso.matrix_u 144s Found explicit loop category alias: a for atom_site_aniso 144s Target id: _atom_type_scat.dispersion_real 144s Found explicit loop category alias: q for atom_type_scat 144s Target id: _refln.f_squared_meas_su 144s Target id: _refln.b_meas 144s Target id: _diffrn_reflns_transf_matrix.tij 144s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 144s Target id: _display_colour.rgb 144s Found explicit loop category alias: c for display_colour 144s Target id: _atom_site.type_symbol 144s Target id: _refln.form_factor_table 144s Found explicit loop category alias: r for refln 144s Target id: _refine_ls.r_factor_all 144s Target id: _refine_diff.density_rms 144s Target id: _atom_type.key 144s Target id: _model_site.adp_matrix_beta 144s Found explicit loop category alias: m for model_site 144s Set sub_subject to atom_site 144s Set sub_subject to space_group_symop 144s Target id: _atom_sites_cartn_transform.mat_21 144s Target id: _model_site.radius_bond 144s Found explicit loop category alias: m for model_site 144s Found category used as item tag: subscribing 144s Set sub_subject to atom_type 144s Target id: _cell.reciprocal_vector_b 144s Found explicit loop category alias: c for cell 144s Target id: _cell.convert_uiso_to_uij 144s Found explicit loop category alias: c for cell 144s Target id: _geom_angle.value 144s Found explicit loop category alias: a for geom_angle 144s Found category used as item tag: subscribing 144s Set sub_subject to atom_site 144s Target id: _refln.f_meas_su 144s Target id: _cell.reciprocal_length_a 144s Target id: _cell.metric_tensor 144s Found explicit loop category alias: c for cell 144s Target id: _model_site.type_symbol 144s Target id: _space_group.crystal_system 144s Target id: _model_site.adp_eigen_system 144s Target id: _diffrn_orient_refln.hkl 144s Found explicit loop category alias: a for diffrn_orient_refln 144s Target id: _atom_site.cartn_xyz 144s Found explicit loop category alias: a for atom_site 144s Target id: _atom_site_aniso.type_symbol 144s Target id: _model_site.cartn_xyz 144s Found explicit loop category alias: m for model_site 144s Target id: _cell.vector_a 144s Target id: _geom_hbond.angle_dha 144s Found explicit loop category alias: a for geom_hbond 144s Found category used as item tag: subscribing 144s Set sub_subject to atom_site 144s Target id: _refln.phase_calc 144s Target id: _atom_type.number_in_cell 144s Found explicit loop category alias: t for atom_type 144s Target id: _refln.f_complex 144s Found explicit loop category alias: r for refln 144s Found category used as item tag: subscribing 144s Set sub_subject to atom_type_scat 144s Target id: _space_group.multiplicity 144s Target id: model_site 144s Found category used as item tag: subscribing 144s Set sub_subject to atom_type 144s Found category used as item tag: subscribing 144s Set sub_subject to atom_type 144s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 144s atomlist = list() 144s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 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['_atom_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 __pi1 in __loop_range1: 144s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 144s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 144s 144s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 144s 144s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 144s 144s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 144s 144s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 144s 144s 144s molelist = list() 144s dmin = ciffile['_geom.bond_distance_min'] 144s m = 0 144s n = 0 144s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 144s if m1!=0: 144s continue 144s 144s m = drel_runtime.aug_add(m,1) 144s 144s n = drel_runtime.aug_add(n,1) 144s 144s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 144s 144s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 144s 144s while True: 144s connect = "no" 144s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 144s if m2!=m: 144s continue 144s 144s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 144s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 144s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 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['_space_group_symop.id'] 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 ns in __loop_range2: 144s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 144s bxyz,tran = Closest( axyz,a2,ciffile) 144s 144s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 144s 144s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 144s 144s if d>dmin and d %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 rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 144s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 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 v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 144s 144s d1 = numpy.linalg.norm( v1) 144s 144s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 144s continue 144s 144s 144s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 144s 144s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 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_range3 = range(len(ciffile[__pycitems[0]])) 144s __loop_range3 = [a for a in __loop_range3 if a > j] 144s for k in __loop_range3: 144s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 144s continue 144s 144s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 144s 144s d2 = numpy.linalg.norm( v2) 144s 144s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 144s continue 144s 144s 144s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 144s 144s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 144s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 144s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 144s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 144s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 144s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 144s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 144s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 144s 144s 144s 144s 144s 144s 144s 144s 144s Target id: _space_group_symop.r 144s Target id: _atom_site.fract_xyz 144s Found explicit loop category alias: a for atom_site 144s Target id: _refln.hkl 144s Found explicit loop category alias: r for refln 144s Target id: _cell.reciprocal_length_b 144s Target id: _model_site.fract_xyz 144s Found explicit loop category alias: m for model_site 144s Found category used as item tag: subscribing 144s Set sub_subject to atom_site 144s Target id: _cell.reciprocal_length_c 144s Target id: _cell.reciprocal_orthogonal_matrix 144s Target id: _cell.reciprocal_metric_tensor 144s Found explicit loop category alias: c for cell 144s Target id: _cell.vector_c 144s Target id: _refln.sin_theta_over_lambda 144s Found explicit loop category alias: r for refln 144s Target id: _cell.reciprocal_vector_c 144s Found explicit loop category alias: c for cell 144s Target id: _atom_sites_cartn_transform.mat_23 144s Target id: _space_group_symop.seitz_matrix 144s Target id: _atom_sites_cartn_transform.matrix 144s Target id: _cell.vector_b 144s Target id: _exptl_crystal.colour 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: _atom_type.radius_contact 144s Target id: _refine_diff.density_max 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.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 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.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 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: _diffrn_refln.hkl 144s Found explicit loop category alias: a for diffrn_refln 144s Target id: _cell.atomic_mass 144s Target id: _atom_type_scat.dispersion_imag 144s Found explicit loop category alias: q for atom_type_scat 144s Target id: _atom_sites_cartn_transform.mat_22 144s Target id: _geom_hbond.distance_ha 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: _reflns_shell.d_res_limits 144s Found explicit loop category alias: s for reflns_shell 144s Target id: _cell.convert_uij_to_betaij 144s Found explicit loop category alias: c for cell 144s Target id: _cell.reciprocal_angle_gamma 144s Found explicit loop category alias: c for cell 144s Target id: _refln.f_squared_calc 144s Target id: _refln.f_squared_meas 144s Target id: _refln.a_calc 144s Target id: _space_group_symop.t 144s Target id: _cell.volume 144s Found explicit loop category alias: c for cell 144s Target id: _atom_sites_fract_transform.matrix 144s Found explicit loop category alias: a for atom_sites_fract_transform 144s Target id: _refine_diff.density_min 144s Target id: _model_site.radius_contact 144s Found explicit loop category alias: m for model_site 144s Found category used as item tag: subscribing 144s Set sub_subject to atom_type 144s Target id: _atom_sites_cartn_transform.mat_32 144s Target id: _reflns.limit_min 144s Found explicit loop category alias: t for reflns 144s Target id: atom_type 144s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 144s typelist = list() 144s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 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['_atom_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 __pi1 in __loop_range1: 144s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 144s if type not in typelist: 144s typelist = drel_runtime.aug_append(typelist,type) 144s 144s 144s 144s for type in copy(typelist): 144s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 144s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 144s 144s 144s 144s Target id: _geom_contact.distance 144s Found explicit loop category alias: c for geom_contact 144s Found category used as item tag: subscribing 144s Set sub_subject to atom_site 144s Target id: _exptl_crystal.f_000 144s Target id: _atom_type_scat.dispersion 144s Found explicit loop category alias: s for atom_type_scat 144s Target id: geom_torsion 144s Syntax error at position 1410, line 109025 token =, value = 144s Surrounding text: .atom_site_label_1 = m1.label 144s .atom_site_label_2 *= m2.label 144s .atom_site_label_3 = m3.label 144s 144s Syntax error in method for geom_torsion; leaving as is 144s ("", 'SyntaxError()') 144s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 144s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 144s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 144s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 144s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 144s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 144s tok = call_errorfunc(self.errorfunc, errtoken, self) 144s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 144s r = errorfunc(token) 144s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 144s raise SyntaxError 144s None 144s Target id: _diffrn_reflns.limit_max 144s Found explicit loop category alias: t for diffrn_reflns 144s Target id: _atom_sites_cartn_transform.mat_13 144s Target id: _geom_bond.distance 144s Found explicit loop category alias: b for geom_bond 144s Found category used as item tag: subscribing 144s Set sub_subject to atom_site 144s Target id: _atom_site_aniso.matrix_b 144s Found explicit loop category alias: a for atom_site_aniso 144s Target id: _space_group_symop.id 144s Target id: _refln.f_meas 144s Target id: _cell_measurement_refln.hkl 144s Found explicit loop category alias: c for cell_measurement_refln 144s Target id: _geom_hbond.distance_dh 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: _exptl_crystal_face.hkl 144s Found explicit loop category alias: f for exptl_crystal_face 144s Target id: _atom_sites_fract_transform.vector 144s Found explicit loop category alias: t for atom_sites_fract_transform 144s Target id: _diffrn_orient_matrix.ubij 144s Found explicit loop category alias: o for diffrn_orient_matrix 144s Target id: _refln.intensity_calc 144s Target id: geom_contact 144s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 144s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 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 __pi1 in __loop_range1: 144s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 144s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 144s 144s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 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 __pi2 in __loop_range2: 144s if ciffile["_model_site.symop"][__pi2]!='1_555': 144s continue 144s 144s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 144s 144s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 144s 144s label = ciffile["_model_site.label"][__pi2] 144s 144s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 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['_space_group_symop.id'] 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_range3 = range(len(ciffile[__pycitems[0]])) 144s for ns in __loop_range3: 144s 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]) 144s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 144s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 144s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 144s tran = list( StarList([i,j,k])) 144s bxyz = drel_runtime.drel_add(axyz,tran) 144s 144s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 144s 144s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 144s 144s if dradc: 144s continue 144s 144s 144s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 144s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 144s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 144s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 144s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 144s 144s 144s 144s 144s 144s 144s 144s 144s 144s 144s 145s . 145s Target id: _atom_sites_cartn_transform.mat_33 145s 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 }"] 145s 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 }'] 145s 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 }"] 145s 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 }"] 145s 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 }'] 145s 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 }'] 145s 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 }"] 145s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 145s def SymLat (s,ciffile): 145s if s[0]==' ': 145s v = StarList([5,5,5]) 145s 145s else: 145s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 145s 145s SymLat = numpy.subtract(v,5) 145s 145s 145s return SymLat 145s 145s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 145s def SeitzFromJones (j,ciffile): 145s joneschrs = "123456xyz/,+- " 145s 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') 145s 145s axis = 0 145s 145s sign = 1 145s 145s inum = 0 145s 145s for i in range(0,numpy.subtract(len( j),1)+1,1): 145s c = j[i] 145s if c not in joneschrs: 145s print( 'illegal char in symmetry xyz') 145s 145s 145s if c==' ': 145s continue 145s 145s 145s if c==',': 145s axis = drel_runtime.aug_add(axis,1) 145s inum = 0 145s 145s sign = 1 145s 145s 145s elif c=='+': 145s sign = drel_runtime.drel_dot(+1,1) 145s 145s elif c=='-': 145s sign = drel_runtime.drel_dot(-1,1) 145s 145s elif c=='x': 145s s[axis,0] = sign 145s 145s elif c=='y': 145s s[axis,1] = sign 145s 145s elif c=='z': 145s s[axis,2] = sign 145s 145s else: 145s if inum==0: 145s m = int( c) 145s 145s if inum==1 and c!='/': 145s print( 'illegal num in symmetry xyz') 145s 145s 145s if inum==2: 145s n = int( c) 145s if n==5: 145s print( 'illegal translation in symmetry xyz') 145s 145s 145s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 145s 145s sign = 1 145s 145s 145s 145s inum = drel_runtime.aug_add(inum,1) 145s 145s 145s 145s 145s 145s SeitzFromJones = s 145s 145s 145s return SeitzFromJones 145s 145s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 145s def Symop (n,t,ciffile): 145s d = drel_runtime.drel_add(t,5) 145s 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])) 145s 145s 145s return Symop 145s 145s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 145s def SymKey (s,ciffile): 145s if s=='.': 145s n = 1 145s 145s else: 145s n = int( s[0]) 145s 145s SymKey = n 145s 145s 145s return SymKey 145s 145s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 145s def Closest (v,w,ciffile): 145s d = numpy.subtract(v,w) 145s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 145s 145s Closest = list( [drel_runtime.drel_add(v,t),t]) 145s 145s 145s return Closest 145s 145s Set sub_subject to space_group_symop 145s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 145s def SymEquiv (c,x,ciffile): 145s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 145s 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)) 145s 145s 145s return SymEquiv 145s 145s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 145s def AtomType (s,ciffile): 145s m = len( s) 145s n = 1 145s 145s if m>1 and s[1] not in '0123456789': 145s n = 2 145s 145s 145s if m>2 and s[2] in '+-': 145s n = 3 145s 145s 145s if m>3 and s[3] in '+-': 145s n = 4 145s 145s 145s AtomType = s[0:n] 145s 145s 145s return AtomType 145s 145s CIF_CORE3.0.06 is a DDLm dictionary 145s Import mode All applied to following frames 146s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 146s TEMPL_ATTR1.4.08 is a DDLm dictionary 146s Import mode All applied to following frames 146s [] 146s Loopable cats:[] 146s Expansion list:{} 146s Expansion cat/obj values: {} 146s Keys for categories{} 146s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 146s COM_VAL1.4.05 is a DDLm dictionary 146s Import mode All applied to following frames 146s [] 146s Loopable cats:[] 146s Expansion list:{} 146s Expansion cat/obj values: {} 146s Keys for categories{} 146s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 146s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 146s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 146s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 146s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 146s Doing full dictionary initialisation 146s Target id: _refln.d_spacing 146s Target id: _cell.reciprocal_angle_beta 146s Found explicit loop category alias: c for cell 146s Target id: _atom_site.site_symmetry_multiplicity 146s Found explicit loop category alias: a for atom_site 146s Target id: _diffrn_reflns.limit_min 146s Found explicit loop category alias: t for diffrn_reflns 146s Target id: _refine_ls.f_calc_precision 146s Target id: _atom_type_scat.hi_ang_fox_coeffs 146s Found explicit loop category alias: t for atom_type_scat 146s Target id: _exptl_crystal.density_diffrn 146s Target id: _cell.reciprocal_angle_alpha 146s Found explicit loop category alias: c for cell 146s Target id: _atom_sites_cartn_transform.mat_12 146s Target id: _space_group_symop.rt 146s Target id: _atom_sites_cartn_transform.mat_31 146s Target id: _diffrn_standard_refln.hkl 146s Found explicit loop category alias: d for diffrn_standard_refln 146s Target id: _refln.b_calc 146s Target id: _reflns.limit_max 146s Found explicit loop category alias: t for reflns 146s Target id: _atom_sites_cartn_transform.vector 146s Target id: _atom_sites_cartn_transform.mat_11 146s Target id: _cell.orthogonal_matrix 146s Found explicit loop category alias: c for cell 146s Target id: _atom_site.tensor_beta 146s Found explicit loop category alias: a for atom_site 146s Target id: _atom_type_scat.cromer_mann_coeffs 146s Found explicit loop category alias: t for atom_type_scat 146s Target id: _atom_site_aniso.matrix_u 146s Found explicit loop category alias: a for atom_site_aniso 146s Target id: _atom_type_scat.dispersion_real 146s Found explicit loop category alias: q for atom_type_scat 146s Target id: _refln.f_squared_meas_su 146s Target id: _refln.b_meas 146s Target id: _diffrn_reflns_transf_matrix.tij 146s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 146s Target id: _display_colour.rgb 146s Found explicit loop category alias: c for display_colour 146s Target id: _atom_site.type_symbol 146s Target id: _refln.form_factor_table 146s Found explicit loop category alias: r for refln 146s Target id: _refine_ls.r_factor_all 146s Target id: _refine_diff.density_rms 146s Target id: _atom_type.key 146s Target id: _model_site.adp_matrix_beta 146s Found explicit loop category alias: m for model_site 146s Set sub_subject to atom_site 146s Set sub_subject to space_group_symop 146s Target id: _atom_sites_cartn_transform.mat_21 146s Target id: _model_site.radius_bond 146s Found explicit loop category alias: m for model_site 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_type 146s Target id: _cell.reciprocal_vector_b 146s Found explicit loop category alias: c for cell 146s Target id: _cell.convert_uiso_to_uij 146s Found explicit loop category alias: c for cell 146s Target id: _geom_angle.value 146s Found explicit loop category alias: a for geom_angle 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_site 146s Target id: _refln.f_meas_su 146s Target id: _cell.reciprocal_length_a 146s Target id: _cell.metric_tensor 146s Found explicit loop category alias: c for cell 146s Target id: _model_site.type_symbol 146s Target id: _space_group.crystal_system 146s Target id: _model_site.adp_eigen_system 146s Target id: _diffrn_orient_refln.hkl 146s Found explicit loop category alias: a for diffrn_orient_refln 146s Target id: _atom_site.cartn_xyz 146s Found explicit loop category alias: a for atom_site 146s Target id: _atom_site_aniso.type_symbol 146s Target id: _model_site.cartn_xyz 146s Found explicit loop category alias: m for model_site 146s Target id: _cell.vector_a 146s Target id: _geom_hbond.angle_dha 146s Found explicit loop category alias: a for geom_hbond 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_site 146s Target id: _refln.phase_calc 146s Target id: _atom_type.number_in_cell 146s Found explicit loop category alias: t for atom_type 146s Target id: _refln.f_complex 146s Found explicit loop category alias: r for refln 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_type_scat 146s Target id: _space_group.multiplicity 146s Target id: model_site 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_type 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_type 146s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 146s atomlist = list() 146s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 146s print('names in cat = %s' % repr(__pyallitems)) 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('names in cat -> %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_atom_site.label'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range1 = range(len(ciffile[__pycitems[0]])) 146s for __pi1 in __loop_range1: 146s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 146s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 146s 146s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 146s 146s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 146s 146s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 146s 146s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 146s 146s 146s molelist = list() 146s dmin = ciffile['_geom.bond_distance_min'] 146s m = 0 146s n = 0 146s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 146s if m1!=0: 146s continue 146s 146s m = drel_runtime.aug_add(m,1) 146s 146s n = drel_runtime.aug_add(n,1) 146s 146s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 146s 146s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 146s 146s while True: 146s connect = "no" 146s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 146s if m2!=m: 146s continue 146s 146s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 146s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 146s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 146s print('names in cat = %s' % repr(__pyallitems)) 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('names in cat -> %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_space_group_symop.id'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range2 = range(len(ciffile[__pycitems[0]])) 146s for ns in __loop_range2: 146s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 146s bxyz,tran = Closest( axyz,a2,ciffile) 146s 146s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 146s 146s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 146s 146s if d>dmin and d %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_model_site.label'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range1 = range(len(ciffile[__pycitems[0]])) 146s for i in __loop_range1: 146s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 146s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 146s print('names in cat = %s' % repr(__pyallitems)) 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('names in cat -> %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_model_site.label'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range2 = range(len(ciffile[__pycitems[0]])) 146s for j in __loop_range2: 146s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 146s continue 146s 146s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 146s 146s d1 = numpy.linalg.norm( v1) 146s 146s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 146s continue 146s 146s 146s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 146s 146s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 146s print('names in cat = %s' % repr(__pyallitems)) 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('names in cat -> %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_model_site.label'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range3 = range(len(ciffile[__pycitems[0]])) 146s __loop_range3 = [a for a in __loop_range3 if a > j] 146s for k in __loop_range3: 146s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 146s continue 146s 146s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 146s 146s d2 = numpy.linalg.norm( v2) 146s 146s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 146s continue 146s 146s 146s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 146s 146s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 146s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 146s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 146s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 146s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 146s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 146s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 146s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 146s 146s 146s 146s 146s 146s 146s 146s 146s Target id: _space_group_symop.r 146s Target id: _atom_site.fract_xyz 146s Found explicit loop category alias: a for atom_site 146s Target id: _refln.hkl 146s Found explicit loop category alias: r for refln 146s Target id: _cell.reciprocal_length_b 146s Target id: _model_site.fract_xyz 146s Found explicit loop category alias: m for model_site 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_site 146s Target id: _cell.reciprocal_length_c 146s Target id: _cell.reciprocal_orthogonal_matrix 146s Target id: _cell.reciprocal_metric_tensor 146s Found explicit loop category alias: c for cell 146s Target id: _cell.vector_c 146s Target id: _refln.sin_theta_over_lambda 146s Found explicit loop category alias: r for refln 146s Target id: _cell.reciprocal_vector_c 146s Found explicit loop category alias: c for cell 146s Target id: _atom_sites_cartn_transform.mat_23 146s Target id: _space_group_symop.seitz_matrix 146s Target id: _atom_sites_cartn_transform.matrix 146s Target id: _cell.vector_b 146s Target id: _exptl_crystal.colour 146s Target id: _geom_hbond.distance_da 146s Found explicit loop category alias: g for geom_hbond 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_site 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_site 146s Target id: _atom_type.radius_contact 146s Target id: _refine_diff.density_max 146s Target id: geom_bond 146s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 146s dmin = ciffile['_geom.bond_distance_min'] 146s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 146s print('names in cat = %s' % repr(__pyallitems)) 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('names in cat -> %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_model_site.label'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range1 = range(len(ciffile[__pycitems[0]])) 146s for i in __loop_range1: 146s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 146s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 146s print('names in cat = %s' % repr(__pyallitems)) 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('names in cat -> %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_model_site.label'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range2 = range(len(ciffile[__pycitems[0]])) 146s for j in __loop_range2: 146s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 146s continue 146s 146s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 146s 146s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 146s continue 146s 146s 146s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 146s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 146s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 146s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 146s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 146s 146s 146s 146s 146s 146s 146s Target id: _diffrn_refln.hkl 146s Found explicit loop category alias: a for diffrn_refln 146s Target id: _cell.atomic_mass 146s Target id: _atom_type_scat.dispersion_imag 146s Found explicit loop category alias: q for atom_type_scat 146s Target id: _atom_sites_cartn_transform.mat_22 146s Target id: _geom_hbond.distance_ha 146s Found explicit loop category alias: g for geom_hbond 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_site 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_site 146s Target id: _reflns_shell.d_res_limits 146s Found explicit loop category alias: s for reflns_shell 146s Target id: _cell.convert_uij_to_betaij 146s Found explicit loop category alias: c for cell 146s Target id: _cell.reciprocal_angle_gamma 146s Found explicit loop category alias: c for cell 146s Target id: _refln.f_squared_calc 146s Target id: _refln.f_squared_meas 146s Target id: _refln.a_calc 146s Target id: _space_group_symop.t 146s Target id: _cell.volume 146s Found explicit loop category alias: c for cell 146s Target id: _atom_sites_fract_transform.matrix 146s Found explicit loop category alias: a for atom_sites_fract_transform 146s Target id: _refine_diff.density_min 146s Target id: _model_site.radius_contact 146s Found explicit loop category alias: m for model_site 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_type 146s Target id: _atom_sites_cartn_transform.mat_32 146s Target id: _reflns.limit_min 146s Found explicit loop category alias: t for reflns 146s Target id: atom_type 146s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 146s typelist = list() 146s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 146s print('names in cat = %s' % repr(__pyallitems)) 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('names in cat -> %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_atom_site.label'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range1 = range(len(ciffile[__pycitems[0]])) 146s for __pi1 in __loop_range1: 146s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 146s if type not in typelist: 146s typelist = drel_runtime.aug_append(typelist,type) 146s 146s 146s 146s for type in copy(typelist): 146s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 146s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 146s 146s 146s 146s Target id: _geom_contact.distance 146s Found explicit loop category alias: c for geom_contact 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_site 146s Target id: _exptl_crystal.f_000 146s Target id: _atom_type_scat.dispersion 146s Found explicit loop category alias: s for atom_type_scat 146s Target id: geom_torsion 146s Syntax error at position 1410, line 115079 token =, value = 146s Surrounding text: .atom_site_label_1 = m1.label 146s .atom_site_label_2 *= m2.label 146s .atom_site_label_3 = m3.label 146s 146s Syntax error in method for geom_torsion; leaving as is 146s ("", 'SyntaxError()') 146s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 146s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 146s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 146s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 146s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 146s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 146s tok = call_errorfunc(self.errorfunc, errtoken, self) 146s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 146s r = errorfunc(token) 146s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 146s raise SyntaxError 146s None 146s Target id: _diffrn_reflns.limit_max 146s Found explicit loop category alias: t for diffrn_reflns 146s Target id: _atom_sites_cartn_transform.mat_13 146s Target id: _geom_bond.distance 146s Found explicit loop category alias: b for geom_bond 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_site 146s Target id: _atom_site_aniso.matrix_b 146s Found explicit loop category alias: a for atom_site_aniso 146s Target id: _space_group_symop.id 146s Target id: _refln.f_meas 146s Target id: _cell_measurement_refln.hkl 146s Found explicit loop category alias: c for cell_measurement_refln 146s Target id: _geom_hbond.distance_dh 146s Found explicit loop category alias: g for geom_hbond 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_site 146s Found category used as item tag: subscribing 146s Set sub_subject to atom_site 146s Target id: _exptl_crystal_face.hkl 146s Found explicit loop category alias: f for exptl_crystal_face 146s Target id: _atom_sites_fract_transform.vector 146s Found explicit loop category alias: t for atom_sites_fract_transform 146s Target id: _diffrn_orient_matrix.ubij 146s Found explicit loop category alias: o for diffrn_orient_matrix 146s Target id: _refln.intensity_calc 146s Target id: geom_contact 146s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 146s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 146s print('names in cat = %s' % repr(__pyallitems)) 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('names in cat -> %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_model_site.label'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range1 = range(len(ciffile[__pycitems[0]])) 146s for __pi1 in __loop_range1: 146s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 146s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 146s 146s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 146s print('names in cat = %s' % repr(__pyallitems)) 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('names in cat -> %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_model_site.label'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range2 = range(len(ciffile[__pycitems[0]])) 146s for __pi2 in __loop_range2: 146s if ciffile["_model_site.symop"][__pi2]!='1_555': 146s continue 146s 146s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 146s 146s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 146s 146s label = ciffile["_model_site.label"][__pi2] 146s 146s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 146s print('names in cat = %s' % repr(__pyallitems)) 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('names in cat -> %s' % repr(__pycitems)) 146s if len(__pycitems)==0: 146s __pydummy = ciffile['_space_group_symop.id'] 146s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 146s print('After category creation, names in cat ->' + repr(__pycitems)) 146s 146s __loop_range3 = range(len(ciffile[__pycitems[0]])) 146s for ns in __loop_range3: 146s 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]) 146s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 146s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 146s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 146s tran = list( StarList([i,j,k])) 146s bxyz = drel_runtime.drel_add(axyz,tran) 146s 146s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 146s 146s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 146s 146s if dradc: 146s continue 146s 146s 146s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 146s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 146s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 146s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 146s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 146s 146s 146s 146s 146s 146s 146s 146s 146s 146s 146s 147s . 147s Target id: _atom_sites_cartn_transform.mat_33 147s 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 }"] 147s 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 }'] 147s 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 }"] 147s 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 }"] 147s 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 }'] 147s 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 }'] 147s 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 }"] 147s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 147s def SymLat (s,ciffile): 147s if s[0]==' ': 147s v = StarList([5,5,5]) 147s 147s else: 147s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 147s 147s SymLat = numpy.subtract(v,5) 147s 147s 147s return SymLat 147s 147s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 147s def SeitzFromJones (j,ciffile): 147s joneschrs = "123456xyz/,+- " 147s 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') 147s 147s axis = 0 147s 147s sign = 1 147s 147s inum = 0 147s 147s for i in range(0,numpy.subtract(len( j),1)+1,1): 147s c = j[i] 147s if c not in joneschrs: 147s print( 'illegal char in symmetry xyz') 147s 147s 147s if c==' ': 147s continue 147s 147s 147s if c==',': 147s axis = drel_runtime.aug_add(axis,1) 147s inum = 0 147s 147s sign = 1 147s 147s 147s elif c=='+': 147s sign = drel_runtime.drel_dot(+1,1) 147s 147s elif c=='-': 147s sign = drel_runtime.drel_dot(-1,1) 147s 147s elif c=='x': 147s s[axis,0] = sign 147s 147s elif c=='y': 147s s[axis,1] = sign 147s 147s elif c=='z': 147s s[axis,2] = sign 147s 147s else: 147s if inum==0: 147s m = int( c) 147s 147s if inum==1 and c!='/': 147s print( 'illegal num in symmetry xyz') 147s 147s 147s if inum==2: 147s n = int( c) 147s if n==5: 147s print( 'illegal translation in symmetry xyz') 147s 147s 147s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 147s 147s sign = 1 147s 147s 147s 147s inum = drel_runtime.aug_add(inum,1) 147s 147s 147s 147s 147s 147s SeitzFromJones = s 147s 147s 147s return SeitzFromJones 147s 147s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 147s def Symop (n,t,ciffile): 147s d = drel_runtime.drel_add(t,5) 147s 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])) 147s 147s 147s return Symop 147s 147s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 147s def SymKey (s,ciffile): 147s if s=='.': 147s n = 1 147s 147s else: 147s n = int( s[0]) 147s 147s SymKey = n 147s 147s 147s return SymKey 147s 147s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 147s def Closest (v,w,ciffile): 147s d = numpy.subtract(v,w) 147s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 147s 147s Closest = list( [drel_runtime.drel_add(v,t),t]) 147s 147s 147s return Closest 147s 147s Set sub_subject to space_group_symop 147s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 147s def SymEquiv (c,x,ciffile): 147s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 147s 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)) 147s 147s 147s return SymEquiv 147s 147s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 147s def AtomType (s,ciffile): 147s m = len( s) 147s n = 1 147s 147s if m>1 and s[1] not in '0123456789': 147s n = 2 147s 147s 147s if m>2 and s[2] in '+-': 147s n = 3 147s 147s 147s if m>3 and s[3] in '+-': 147s n = 4 147s 147s 147s AtomType = s[0:n] 147s 147s 147s return AtomType 147s 147s CIF_CORE3.0.06 is a DDLm dictionary 147s Import mode All applied to following frames 148s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 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.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 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.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 148s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 148s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 148s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 148s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 148s Doing full dictionary initialisation 148s Target id: _refln.d_spacing 148s Target id: _cell.reciprocal_angle_beta 148s Found explicit loop category alias: c for cell 148s Target id: _atom_site.site_symmetry_multiplicity 148s Found explicit loop category alias: a for atom_site 148s Target id: _diffrn_reflns.limit_min 148s Found explicit loop category alias: t for diffrn_reflns 148s Target id: _refine_ls.f_calc_precision 148s Target id: _atom_type_scat.hi_ang_fox_coeffs 148s Found explicit loop category alias: t for atom_type_scat 148s Target id: _exptl_crystal.density_diffrn 148s Target id: _cell.reciprocal_angle_alpha 148s Found explicit loop category alias: c for cell 148s Target id: _atom_sites_cartn_transform.mat_12 148s Target id: _space_group_symop.rt 148s Target id: _atom_sites_cartn_transform.mat_31 148s Target id: _diffrn_standard_refln.hkl 148s Found explicit loop category alias: d for diffrn_standard_refln 148s Target id: _refln.b_calc 148s Target id: _reflns.limit_max 148s Found explicit loop category alias: t for reflns 148s Target id: _atom_sites_cartn_transform.vector 148s Target id: _atom_sites_cartn_transform.mat_11 148s Target id: _cell.orthogonal_matrix 148s Found explicit loop category alias: c for cell 148s Target id: _atom_site.tensor_beta 148s Found explicit loop category alias: a for atom_site 148s Target id: _atom_type_scat.cromer_mann_coeffs 148s Found explicit loop category alias: t for atom_type_scat 148s Target id: _atom_site_aniso.matrix_u 148s Found explicit loop category alias: a for atom_site_aniso 148s Target id: _atom_type_scat.dispersion_real 148s Found explicit loop category alias: q for atom_type_scat 148s Target id: _refln.f_squared_meas_su 148s Target id: _refln.b_meas 148s Target id: _diffrn_reflns_transf_matrix.tij 148s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 148s Target id: _display_colour.rgb 148s Found explicit loop category alias: c for display_colour 148s Target id: _atom_site.type_symbol 148s Target id: _refln.form_factor_table 148s Found explicit loop category alias: r for refln 148s Target id: _refine_ls.r_factor_all 148s Target id: _refine_diff.density_rms 148s Target id: _atom_type.key 148s Target id: _model_site.adp_matrix_beta 148s Found explicit loop category alias: m for model_site 148s Set sub_subject to atom_site 148s Set sub_subject to space_group_symop 148s Target id: _atom_sites_cartn_transform.mat_21 148s Target id: _model_site.radius_bond 148s Found explicit loop category alias: m for model_site 148s Found category used as item tag: subscribing 148s Set sub_subject to atom_type 148s Target id: _cell.reciprocal_vector_b 148s Found explicit loop category alias: c for cell 148s Target id: _cell.convert_uiso_to_uij 148s Found explicit loop category alias: c for cell 148s Target id: _geom_angle.value 148s Found explicit loop category alias: a for geom_angle 148s Found category used as item tag: subscribing 148s Set sub_subject to atom_site 148s Target id: _refln.f_meas_su 148s Target id: _cell.reciprocal_length_a 148s Target id: _cell.metric_tensor 148s Found explicit loop category alias: c for cell 148s Target id: _model_site.type_symbol 148s Target id: _space_group.crystal_system 148s Target id: _model_site.adp_eigen_system 148s Target id: _diffrn_orient_refln.hkl 148s Found explicit loop category alias: a for diffrn_orient_refln 148s Target id: _atom_site.cartn_xyz 148s Found explicit loop category alias: a for atom_site 148s Target id: _atom_site_aniso.type_symbol 148s Target id: _model_site.cartn_xyz 148s Found explicit loop category alias: m for model_site 148s Target id: _cell.vector_a 148s Target id: _geom_hbond.angle_dha 148s Found explicit loop category alias: a for geom_hbond 148s Found category used as item tag: subscribing 148s Set sub_subject to atom_site 148s Target id: _refln.phase_calc 148s Target id: _atom_type.number_in_cell 148s Found explicit loop category alias: t for atom_type 148s Target id: _refln.f_complex 148s Found explicit loop category alias: r for refln 148s Found category used as item tag: subscribing 148s Set sub_subject to atom_type_scat 148s Target id: _space_group.multiplicity 148s Target id: model_site 148s Found category used as item tag: subscribing 148s Set sub_subject to atom_type 148s Found category used as item tag: subscribing 148s Set sub_subject to atom_type 148s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 148s atomlist = list() 148s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 148s print('names in cat = %s' % repr(__pyallitems)) 148s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 148s print('names in cat -> %s' % repr(__pycitems)) 148s if len(__pycitems)==0: 148s __pydummy = ciffile['_atom_site.label'] 148s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 148s print('After category creation, names in cat ->' + repr(__pycitems)) 148s 148s __loop_range1 = range(len(ciffile[__pycitems[0]])) 148s for __pi1 in __loop_range1: 148s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 148s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 148s 148s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 148s 148s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 148s 148s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 148s 148s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 148s 148s 148s molelist = list() 148s dmin = ciffile['_geom.bond_distance_min'] 148s m = 0 148s n = 0 148s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 148s if m1!=0: 148s continue 148s 148s m = drel_runtime.aug_add(m,1) 148s 148s n = drel_runtime.aug_add(n,1) 148s 148s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 148s 148s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 148s 148s while True: 148s connect = "no" 148s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 148s if m2!=m: 148s continue 148s 148s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 148s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 148s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 148s print('names in cat = %s' % repr(__pyallitems)) 148s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 148s print('names in cat -> %s' % repr(__pycitems)) 148s if len(__pycitems)==0: 148s __pydummy = ciffile['_space_group_symop.id'] 148s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 148s print('After category creation, names in cat ->' + repr(__pycitems)) 148s 148s __loop_range2 = range(len(ciffile[__pycitems[0]])) 148s for ns in __loop_range2: 148s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 148s bxyz,tran = Closest( axyz,a2,ciffile) 148s 148s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 148s 148s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 148s 148s if d>dmin and d %s' % repr(__pycitems)) 148s if len(__pycitems)==0: 148s __pydummy = ciffile['_model_site.label'] 148s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 148s print('After category creation, names in cat ->' + repr(__pycitems)) 148s 148s __loop_range1 = range(len(ciffile[__pycitems[0]])) 148s for i in __loop_range1: 148s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 148s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 148s print('names in cat = %s' % repr(__pyallitems)) 148s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 148s print('names in cat -> %s' % repr(__pycitems)) 148s if len(__pycitems)==0: 148s __pydummy = ciffile['_model_site.label'] 148s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 148s print('After category creation, names in cat ->' + repr(__pycitems)) 148s 148s __loop_range2 = range(len(ciffile[__pycitems[0]])) 148s for j in __loop_range2: 148s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 148s continue 148s 148s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 148s 148s d1 = numpy.linalg.norm( v1) 148s 148s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 148s continue 148s 148s 148s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 148s 148s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 148s print('names in cat = %s' % repr(__pyallitems)) 148s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 148s print('names in cat -> %s' % repr(__pycitems)) 148s if len(__pycitems)==0: 148s __pydummy = ciffile['_model_site.label'] 148s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 148s print('After category creation, names in cat ->' + repr(__pycitems)) 148s 148s __loop_range3 = range(len(ciffile[__pycitems[0]])) 148s __loop_range3 = [a for a in __loop_range3 if a > j] 148s for k in __loop_range3: 148s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 148s continue 148s 148s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 148s 148s d2 = numpy.linalg.norm( v2) 148s 148s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 148s continue 148s 148s 148s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 148s 148s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 148s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 148s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 148s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 148s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 148s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 148s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 148s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 148s 148s 148s 148s 148s 148s 148s 148s 148s Target id: _space_group_symop.r 148s Target id: _atom_site.fract_xyz 148s Found explicit loop category alias: a for atom_site 148s Target id: _refln.hkl 148s Found explicit loop category alias: r for refln 148s Target id: _cell.reciprocal_length_b 148s Target id: _model_site.fract_xyz 148s Found explicit loop category alias: m for model_site 148s Found category used as item tag: subscribing 148s Set sub_subject to atom_site 148s Target id: _cell.reciprocal_length_c 148s Target id: _cell.reciprocal_orthogonal_matrix 148s Target id: _cell.reciprocal_metric_tensor 148s Found explicit loop category alias: c for cell 148s Target id: _cell.vector_c 148s Target id: _refln.sin_theta_over_lambda 148s Found explicit loop category alias: r for refln 148s Target id: _cell.reciprocal_vector_c 148s Found explicit loop category alias: c for cell 148s Target id: _atom_sites_cartn_transform.mat_23 148s Target id: _space_group_symop.seitz_matrix 148s Target id: _atom_sites_cartn_transform.matrix 148s Target id: _cell.vector_b 148s Target id: _exptl_crystal.colour 148s Target id: _geom_hbond.distance_da 148s Found explicit loop category alias: g for geom_hbond 148s Found category used as item tag: subscribing 148s Set sub_subject to atom_site 148s Found category used as item tag: subscribing 148s Set sub_subject to atom_site 148s Target id: _atom_type.radius_contact 148s Target id: _refine_diff.density_max 148s Target id: geom_bond 148s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 148s dmin = ciffile['_geom.bond_distance_min'] 148s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 148s print('names in cat = %s' % repr(__pyallitems)) 148s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 148s print('names in cat -> %s' % repr(__pycitems)) 148s if len(__pycitems)==0: 148s __pydummy = ciffile['_model_site.label'] 148s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 148s print('After category creation, names in cat ->' + repr(__pycitems)) 148s 148s __loop_range1 = range(len(ciffile[__pycitems[0]])) 148s for i in __loop_range1: 148s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 148s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 148s print('names in cat = %s' % repr(__pyallitems)) 148s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 148s print('names in cat -> %s' % repr(__pycitems)) 148s if len(__pycitems)==0: 148s __pydummy = ciffile['_model_site.label'] 148s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 148s print('After category creation, names in cat ->' + repr(__pycitems)) 148s 148s __loop_range2 = range(len(ciffile[__pycitems[0]])) 148s for j in __loop_range2: 148s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 148s continue 148s 148s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 148s 148s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 148s continue 148s 148s 148s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 148s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 148s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 148s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 148s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 148s 148s 148s 148s 148s 148s 148s Target id: _diffrn_refln.hkl 148s Found explicit loop category alias: a for diffrn_refln 148s Target id: _cell.atomic_mass 148s Target id: _atom_type_scat.dispersion_imag 148s Found explicit loop category alias: q for atom_type_scat 148s Target id: _atom_sites_cartn_transform.mat_22 148s Target id: _geom_hbond.distance_ha 148s Found explicit loop category alias: g for geom_hbond 148s Found category used as item tag: subscribing 148s Set sub_subject to atom_site 148s Found category used as item tag: subscribing 148s Set sub_subject to atom_site 148s Target id: _reflns_shell.d_res_limits 148s Found explicit loop category alias: s for reflns_shell 148s Target id: _cell.convert_uij_to_betaij 148s Found explicit loop category alias: c for cell 148s Target id: _cell.reciprocal_angle_gamma 148s Found explicit loop category alias: c for cell 148s Target id: _refln.f_squared_calc 148s Target id: _refln.f_squared_meas 148s Target id: _refln.a_calc 148s Target id: _space_group_symop.t 148s Target id: _cell.volume 148s Found explicit loop category alias: c for cell 148s Target id: _atom_sites_fract_transform.matrix 148s Found explicit loop category alias: a for atom_sites_fract_transform 148s Target id: _refine_diff.density_min 148s Target id: _model_site.radius_contact 148s Found explicit loop category alias: m for model_site 148s Found category used as item tag: subscribing 148s Set sub_subject to atom_type 148s Target id: _atom_sites_cartn_transform.mat_32 148s Target id: _reflns.limit_min 148s Found explicit loop category alias: t for reflns 148s Target id: atom_type 148s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 148s typelist = list() 148s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 148s print('names in cat = %s' % repr(__pyallitems)) 148s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 148s print('names in cat -> %s' % repr(__pycitems)) 148s if len(__pycitems)==0: 148s __pydummy = ciffile['_atom_site.label'] 148s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 148s print('After category creation, names in cat ->' + repr(__pycitems)) 148s 148s __loop_range1 = range(len(ciffile[__pycitems[0]])) 148s for __pi1 in __loop_range1: 148s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 148s if type not in typelist: 148s typelist = drel_runtime.aug_append(typelist,type) 148s 148s 148s 148s for type in copy(typelist): 148s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 148s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 148s 148s 148s 148s Target id: _geom_contact.distance 148s Found explicit loop category alias: c for geom_contact 148s Found category used as item tag: subscribing 148s Set sub_subject to atom_site 148s Target id: _exptl_crystal.f_000 148s Target id: _atom_type_scat.dispersion 148s Found explicit loop category alias: s for atom_type_scat 148s Target id: geom_torsion 148s Syntax error at position 1410, line 121133 token =, value = 148s Surrounding text: .atom_site_label_1 = m1.label 148s .atom_site_label_2 *= m2.label 148s .atom_site_label_3 = m3.label 148s 148s Syntax error in method for geom_torsion; leaving as is 148s ("", 'SyntaxError()') 148s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 148s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 148s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 148s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 148s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 148s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 148s tok = call_errorfunc(self.errorfunc, errtoken, self) 148s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 148s r = errorfunc(token) 148s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 148s raise SyntaxError 148s None 148s Target id: _diffrn_reflns.limit_max 148s Found explicit loop category alias: t for diffrn_reflns 148s Target id: _atom_sites_cartn_transform.mat_13 148s Target id: _geom_bond.distance 148s Found explicit loop category alias: b for geom_bond 148s Found category used as item tag: subscribing 148s Set sub_subject to atom_site 148s Target id: _atom_site_aniso.matrix_b 148s Found explicit loop category alias: a for atom_site_aniso 148s Target id: _space_group_symop.id 148s Target id: _refln.f_meas 148s Target id: _cell_measurement_refln.hkl 148s Found explicit loop category alias: c for cell_measurement_refln 148s Target id: _geom_hbond.distance_dh 148s Found explicit loop category alias: g for geom_hbond 148s Found category used as item tag: subscribing 148s Set sub_subject to atom_site 148s Found category used as item tag: subscribing 148s Set sub_subject to atom_site 148s Target id: _exptl_crystal_face.hkl 148s Found explicit loop category alias: f for exptl_crystal_face 148s Target id: _atom_sites_fract_transform.vector 148s Found explicit loop category alias: t for atom_sites_fract_transform 148s Target id: _diffrn_orient_matrix.ubij 148s Found explicit loop category alias: o for diffrn_orient_matrix 148s Target id: _refln.intensity_calc 148s Target id: geom_contact 148s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 148s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 148s print('names in cat = %s' % repr(__pyallitems)) 148s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 148s print('names in cat -> %s' % repr(__pycitems)) 148s if len(__pycitems)==0: 148s __pydummy = ciffile['_model_site.label'] 148s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 148s print('After category creation, names in cat ->' + repr(__pycitems)) 148s 148s __loop_range1 = range(len(ciffile[__pycitems[0]])) 148s for __pi1 in __loop_range1: 148s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 148s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 148s 148s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 148s print('names in cat = %s' % repr(__pyallitems)) 148s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 148s print('names in cat -> %s' % repr(__pycitems)) 148s if len(__pycitems)==0: 148s __pydummy = ciffile['_model_site.label'] 148s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 148s print('After category creation, names in cat ->' + repr(__pycitems)) 148s 148s __loop_range2 = range(len(ciffile[__pycitems[0]])) 148s for __pi2 in __loop_range2: 148s if ciffile["_model_site.symop"][__pi2]!='1_555': 148s continue 148s 148s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 148s 148s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 148s 148s label = ciffile["_model_site.label"][__pi2] 148s 148s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 148s print('names in cat = %s' % repr(__pyallitems)) 148s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 148s print('names in cat -> %s' % repr(__pycitems)) 148s if len(__pycitems)==0: 148s __pydummy = ciffile['_space_group_symop.id'] 148s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 148s print('After category creation, names in cat ->' + repr(__pycitems)) 148s 148s __loop_range3 = range(len(ciffile[__pycitems[0]])) 148s for ns in __loop_range3: 148s 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]) 148s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 148s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 148s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 148s tran = list( StarList([i,j,k])) 148s bxyz = drel_runtime.drel_add(axyz,tran) 148s 148s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 148s 148s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 148s 148s if dradc: 148s continue 148s 148s 148s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 148s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 148s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 148s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 148s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 148s 148s 148s 148s 148s 148s 148s 148s 148s 148s 148s 148s 148s Target id: _atom_sites_cartn_transform.mat_33 148s 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 }"] 148s 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 }'] 148s 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 }"] 148s 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 }"] 148s 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 }'] 148s 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 }'] 148s 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 }"] 148s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 148s def SymLat (s,ciffile): 148s if s[0]==' ': 148s v = StarList([5,5,5]) 148s 148s else: 148s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 148s 148s SymLat = numpy.subtract(v,5) 148s 148s 148s return SymLat 148s 148s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 148s def SeitzFromJones (j,ciffile): 148s joneschrs = "123456xyz/,+- " 148s 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') 148s 148s axis = 0 148s 148s sign = 1 148s 148s inum = 0 148s 148s for i in range(0,numpy.subtract(len( j),1)+1,1): 148s c = j[i] 148s if c not in joneschrs: 148s print( 'illegal char in symmetry xyz') 148s 148s 148s if c==' ': 148s continue 148s 148s 148s if c==',': 148s axis = drel_runtime.aug_add(axis,1) 148s inum = 0 148s 148s sign = 1 148s 148s 148s elif c=='+': 148s sign = drel_runtime.drel_dot(+1,1) 148s 148s elif c=='-': 148s sign = drel_runtime.drel_dot(-1,1) 148s 148s elif c=='x': 148s s[axis,0] = sign 148s 148s elif c=='y': 148s s[axis,1] = sign 148s 148s elif c=='z': 148s s[axis,2] = sign 148s 148s else: 148s if inum==0: 148s m = int( c) 148s 148s if inum==1 and c!='/': 148s print( 'illegal num in symmetry xyz') 148s 148s 148s if inum==2: 148s n = int( c) 148s if n==5: 148s print( 'illegal translation in symmetry xyz') 148s 148s 148s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 148s 148s sign = 1 148s 148s 148s 148s inum = drel_runtime.aug_add(inum,1) 148s 148s 148s 148s 148s 148s SeitzFromJones = s 148s 148s 148s return SeitzFromJones 148s 148s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 148s def Symop (n,t,ciffile): 148s d = drel_runtime.drel_add(t,5) 148s 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])) 148s 148s 148s return Symop 148s 148s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 148s def SymKey (s,ciffile): 148s if s=='.': 148s n = 1 148s 148s else: 148s n = int( s[0]) 148s 148s SymKey = n 148s 148s 148s return SymKey 148s 148s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 148s def Closest (v,w,ciffile): 148s d = numpy.subtract(v,w) 148s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 148s 148s Closest = list( [drel_runtime.drel_add(v,t),t]) 148s 148s 148s return Closest 148s 148s Set sub_subject to space_group_symop 148s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 148s def SymEquiv (c,x,ciffile): 148s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 148s 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)) 148s 148s 148s return SymEquiv 148s 148s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 148s def AtomType (s,ciffile): 148s m = len( s) 148s n = 1 148s 148s if m>1 and s[1] not in '0123456789': 148s n = 2 148s 148s 148s if m>2 and s[2] in '+-': 148s n = 3 148s 148s 148s if m>3 and s[3] in '+-': 148s n = 4 148s 148s 148s AtomType = s[0:n] 148s 148s 148s return AtomType 148s 148s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 148s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 148s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 148s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 148s Keyed packet: ['O', '0', '15.999', '12'] 148s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 148s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 148s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 148s _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'] 148s Keyed packet: ['O', '.047', '.032', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 148s All recursive calls will set allow_defaults to False 148s Recursion watch: call stack: ['_atom_type.radius_bond'] 148s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 149s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H']. 149s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 149s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'] 149s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 149s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 149s Turning [0.74, 0.77, 0.37] into string 149s 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']} 149s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 149s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 149s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 149s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 149s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 149s Turning [0.74, 0.77, 0.37] into string 149s Compound keyed packet: ['O', '0', '15.999', '12', 0.74] 149s CIF_CORE3.0.06 is a DDLm dictionary 149s Import mode All applied to following frames 150s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 150s TEMPL_ATTR1.4.08 is a DDLm dictionary 150s Import mode All applied to following frames 150s [] 150s Loopable cats:[] 150s Expansion list:{} 150s Expansion cat/obj values: {} 150s Keys for categories{} 150s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 150s COM_VAL1.4.05 is a DDLm dictionary 150s Import mode All applied to following frames 150s [] 150s Loopable cats:[] 150s Expansion list:{} 150s Expansion cat/obj values: {} 150s Keys for categories{} 150s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 150s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 150s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 150s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 150s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 150s Doing full dictionary initialisation 150s Target id: _refln.d_spacing 150s Target id: _cell.reciprocal_angle_beta 150s Found explicit loop category alias: c for cell 150s Target id: _atom_site.site_symmetry_multiplicity 150s Found explicit loop category alias: a for atom_site 150s Target id: _diffrn_reflns.limit_min 150s Found explicit loop category alias: t for diffrn_reflns 150s Target id: _refine_ls.f_calc_precision 150s Target id: _atom_type_scat.hi_ang_fox_coeffs 150s Found explicit loop category alias: t for atom_type_scat 150s Target id: _exptl_crystal.density_diffrn 150s Target id: _cell.reciprocal_angle_alpha 150s Found explicit loop category alias: c for cell 150s Target id: _atom_sites_cartn_transform.mat_12 150s Target id: _space_group_symop.rt 150s Target id: _atom_sites_cartn_transform.mat_31 150s Target id: _diffrn_standard_refln.hkl 150s Found explicit loop category alias: d for diffrn_standard_refln 150s Target id: _refln.b_calc 150s Target id: _reflns.limit_max 150s Found explicit loop category alias: t for reflns 150s Target id: _atom_sites_cartn_transform.vector 150s Target id: _atom_sites_cartn_transform.mat_11 150s Target id: _cell.orthogonal_matrix 150s Found explicit loop category alias: c for cell 150s Target id: _atom_site.tensor_beta 150s Found explicit loop category alias: a for atom_site 150s Target id: _atom_type_scat.cromer_mann_coeffs 150s Found explicit loop category alias: t for atom_type_scat 150s Target id: _atom_site_aniso.matrix_u 150s Found explicit loop category alias: a for atom_site_aniso 150s Target id: _atom_type_scat.dispersion_real 150s Found explicit loop category alias: q for atom_type_scat 150s Target id: _refln.f_squared_meas_su 150s Target id: _refln.b_meas 150s Target id: _diffrn_reflns_transf_matrix.tij 150s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 150s Target id: _display_colour.rgb 150s Found explicit loop category alias: c for display_colour 150s Target id: _atom_site.type_symbol 150s Target id: _refln.form_factor_table 150s Found explicit loop category alias: r for refln 150s Target id: _refine_ls.r_factor_all 150s Target id: _refine_diff.density_rms 150s Target id: _atom_type.key 150s Target id: _model_site.adp_matrix_beta 150s Found explicit loop category alias: m for model_site 150s Set sub_subject to atom_site 150s Set sub_subject to space_group_symop 150s Target id: _atom_sites_cartn_transform.mat_21 150s Target id: _model_site.radius_bond 150s Found explicit loop category alias: m for model_site 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_type 150s Target id: _cell.reciprocal_vector_b 150s Found explicit loop category alias: c for cell 150s Target id: _cell.convert_uiso_to_uij 150s Found explicit loop category alias: c for cell 150s Target id: _geom_angle.value 150s Found explicit loop category alias: a for geom_angle 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Target id: _refln.f_meas_su 150s Target id: _cell.reciprocal_length_a 150s Target id: _cell.metric_tensor 150s Found explicit loop category alias: c for cell 150s Target id: _model_site.type_symbol 150s Target id: _space_group.crystal_system 150s Target id: _model_site.adp_eigen_system 150s Target id: _diffrn_orient_refln.hkl 150s Found explicit loop category alias: a for diffrn_orient_refln 150s Target id: _atom_site.cartn_xyz 150s Found explicit loop category alias: a for atom_site 150s Target id: _atom_site_aniso.type_symbol 150s Target id: _model_site.cartn_xyz 150s Found explicit loop category alias: m for model_site 150s Target id: _cell.vector_a 150s Target id: _geom_hbond.angle_dha 150s Found explicit loop category alias: a for geom_hbond 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Target id: _refln.phase_calc 150s Target id: _atom_type.number_in_cell 150s Found explicit loop category alias: t for atom_type 150s Target id: _refln.f_complex 150s Found explicit loop category alias: r for refln 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_type_scat 150s Target id: _space_group.multiplicity 150s Target id: model_site 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_type 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_type 150s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 150s atomlist = list() 150s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_atom_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range1 = range(len(ciffile[__pycitems[0]])) 150s for __pi1 in __loop_range1: 150s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 150s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 150s 150s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 150s 150s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 150s 150s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 150s 150s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 150s 150s 150s molelist = list() 150s dmin = ciffile['_geom.bond_distance_min'] 150s m = 0 150s n = 0 150s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 150s if m1!=0: 150s continue 150s 150s m = drel_runtime.aug_add(m,1) 150s 150s n = drel_runtime.aug_add(n,1) 150s 150s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 150s 150s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 150s 150s while True: 150s connect = "no" 150s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 150s if m2!=m: 150s continue 150s 150s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 150s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 150s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_space_group_symop.id'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range2 = range(len(ciffile[__pycitems[0]])) 150s for ns in __loop_range2: 150s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 150s bxyz,tran = Closest( axyz,a2,ciffile) 150s 150s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 150s 150s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 150s 150s if d>dmin and d %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_model_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range1 = range(len(ciffile[__pycitems[0]])) 150s for i in __loop_range1: 150s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 150s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_model_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range2 = range(len(ciffile[__pycitems[0]])) 150s for j in __loop_range2: 150s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 150s continue 150s 150s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 150s 150s d1 = numpy.linalg.norm( v1) 150s 150s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 150s continue 150s 150s 150s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 150s 150s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_model_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range3 = range(len(ciffile[__pycitems[0]])) 150s __loop_range3 = [a for a in __loop_range3 if a > j] 150s for k in __loop_range3: 150s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 150s continue 150s 150s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 150s 150s d2 = numpy.linalg.norm( v2) 150s 150s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 150s continue 150s 150s 150s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 150s 150s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 150s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 150s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 150s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 150s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 150s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 150s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 150s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 150s 150s 150s 150s 150s 150s 150s 150s 150s Target id: _space_group_symop.r 150s Target id: _atom_site.fract_xyz 150s Found explicit loop category alias: a for atom_site 150s Target id: _refln.hkl 150s Found explicit loop category alias: r for refln 150s Target id: _cell.reciprocal_length_b 150s Target id: _model_site.fract_xyz 150s Found explicit loop category alias: m for model_site 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Target id: _cell.reciprocal_length_c 150s Target id: _cell.reciprocal_orthogonal_matrix 150s Target id: _cell.reciprocal_metric_tensor 150s Found explicit loop category alias: c for cell 150s Target id: _cell.vector_c 150s Target id: _refln.sin_theta_over_lambda 150s Found explicit loop category alias: r for refln 150s Target id: _cell.reciprocal_vector_c 150s Found explicit loop category alias: c for cell 150s Target id: _atom_sites_cartn_transform.mat_23 150s Target id: _space_group_symop.seitz_matrix 150s Target id: _atom_sites_cartn_transform.matrix 150s Target id: _cell.vector_b 150s Target id: _exptl_crystal.colour 150s Target id: _geom_hbond.distance_da 150s Found explicit loop category alias: g for geom_hbond 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Target id: _atom_type.radius_contact 150s Target id: _refine_diff.density_max 150s Target id: geom_bond 150s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 150s dmin = ciffile['_geom.bond_distance_min'] 150s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_model_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range1 = range(len(ciffile[__pycitems[0]])) 150s for i in __loop_range1: 150s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 150s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_model_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range2 = range(len(ciffile[__pycitems[0]])) 150s for j in __loop_range2: 150s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 150s continue 150s 150s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 150s 150s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 150s continue 150s 150s 150s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 150s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 150s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 150s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 150s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 150s 150s 150s 150s 150s 150s 150s Target id: _diffrn_refln.hkl 150s Found explicit loop category alias: a for diffrn_refln 150s Target id: _cell.atomic_mass 150s Target id: _atom_type_scat.dispersion_imag 150s Found explicit loop category alias: q for atom_type_scat 150s Target id: _atom_sites_cartn_transform.mat_22 150s Target id: _geom_hbond.distance_ha 150s Found explicit loop category alias: g for geom_hbond 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Target id: _reflns_shell.d_res_limits 150s Found explicit loop category alias: s for reflns_shell 150s Target id: _cell.convert_uij_to_betaij 150s Found explicit loop category alias: c for cell 150s Target id: _cell.reciprocal_angle_gamma 150s Found explicit loop category alias: c for cell 150s Target id: _refln.f_squared_calc 150s Target id: _refln.f_squared_meas 150s Target id: _refln.a_calc 150s Target id: _space_group_symop.t 150s Target id: _cell.volume 150s Found explicit loop category alias: c for cell 150s Target id: _atom_sites_fract_transform.matrix 150s Found explicit loop category alias: a for atom_sites_fract_transform 150s Target id: _refine_diff.density_min 150s Target id: _model_site.radius_contact 150s Found explicit loop category alias: m for model_site 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_type 150s Target id: _atom_sites_cartn_transform.mat_32 150s Target id: _reflns.limit_min 150s Found explicit loop category alias: t for reflns 150s Target id: atom_type 150s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 150s typelist = list() 150s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_atom_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range1 = range(len(ciffile[__pycitems[0]])) 150s for __pi1 in __loop_range1: 150s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 150s if type not in typelist: 150s typelist = drel_runtime.aug_append(typelist,type) 150s 150s 150s 150s for type in copy(typelist): 150s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 150s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 150s 150s 150s 150s Target id: _geom_contact.distance 150s Found explicit loop category alias: c for geom_contact 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Target id: _exptl_crystal.f_000 150s Target id: _atom_type_scat.dispersion 150s Found explicit loop category alias: s for atom_type_scat 150s Target id: geom_torsion 150s Syntax error at position 1410, line 127187 token =, value = 150s Surrounding text: .atom_site_label_1 = m1.label 150s .atom_site_label_2 *= m2.label 150s .atom_site_label_3 = m3.label 150s 150s Syntax error in method for geom_torsion; leaving as is 150s ("", 'SyntaxError()') 150s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 150s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 150s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 150s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 150s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 150s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 150s tok = call_errorfunc(self.errorfunc, errtoken, self) 150s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 150s r = errorfunc(token) 150s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 150s raise SyntaxError 150s None 150s Target id: _diffrn_reflns.limit_max 150s Found explicit loop category alias: t for diffrn_reflns 150s Target id: _atom_sites_cartn_transform.mat_13 150s Target id: _geom_bond.distance 150s Found explicit loop category alias: b for geom_bond 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Target id: _atom_site_aniso.matrix_b 150s Found explicit loop category alias: a for atom_site_aniso 150s Target id: _space_group_symop.id 150s Target id: _refln.f_meas 150s Target id: _cell_measurement_refln.hkl 150s Found explicit loop category alias: c for cell_measurement_refln 150s Target id: _geom_hbond.distance_dh 150s Found explicit loop category alias: g for geom_hbond 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Found category used as item tag: subscribing 150s Set sub_subject to atom_site 150s Target id: _exptl_crystal_face.hkl 150s Found explicit loop category alias: f for exptl_crystal_face 150s Target id: _atom_sites_fract_transform.vector 150s Found explicit loop category alias: t for atom_sites_fract_transform 150s Target id: _diffrn_orient_matrix.ubij 150s Found explicit loop category alias: o for diffrn_orient_matrix 150s Target id: _refln.intensity_calc 150s Target id: geom_contact 150s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 150s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_model_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range1 = range(len(ciffile[__pycitems[0]])) 150s for __pi1 in __loop_range1: 150s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 150s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 150s 150s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_model_site.label'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range2 = range(len(ciffile[__pycitems[0]])) 150s for __pi2 in __loop_range2: 150s if ciffile["_model_site.symop"][__pi2]!='1_555': 150s continue 150s 150s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 150s 150s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 150s 150s label = ciffile["_model_site.label"][__pi2] 150s 150s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_space_group_symop.id'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range3 = range(len(ciffile[__pycitems[0]])) 150s for ns in __loop_range3: 150s 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]) 150s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 150s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 150s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 150s tran = list( StarList([i,j,k])) 150s bxyz = drel_runtime.drel_add(axyz,tran) 150s 150s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 150s 150s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 150s 150s if dradc: 150s continue 150s 150s 150s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 150s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 150s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 150s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 150s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 150s 150s 150s 150s 150s 150s 150s 150s 150s 150s 150s 150s 150s Target id: _atom_sites_cartn_transform.mat_33 150s 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 }"] 150s 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 }'] 150s 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 }"] 150s 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 }"] 150s 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 }'] 150s 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 }'] 150s 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 }"] 150s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 150s def SymLat (s,ciffile): 150s if s[0]==' ': 150s v = StarList([5,5,5]) 150s 150s else: 150s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 150s 150s SymLat = numpy.subtract(v,5) 150s 150s 150s return SymLat 150s 150s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 150s def SeitzFromJones (j,ciffile): 150s joneschrs = "123456xyz/,+- " 150s 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') 150s 150s axis = 0 150s 150s sign = 1 150s 150s inum = 0 150s 150s for i in range(0,numpy.subtract(len( j),1)+1,1): 150s c = j[i] 150s if c not in joneschrs: 150s print( 'illegal char in symmetry xyz') 150s 150s 150s if c==' ': 150s continue 150s 150s 150s if c==',': 150s axis = drel_runtime.aug_add(axis,1) 150s inum = 0 150s 150s sign = 1 150s 150s 150s elif c=='+': 150s sign = drel_runtime.drel_dot(+1,1) 150s 150s elif c=='-': 150s sign = drel_runtime.drel_dot(-1,1) 150s 150s elif c=='x': 150s s[axis,0] = sign 150s 150s elif c=='y': 150s s[axis,1] = sign 150s 150s elif c=='z': 150s s[axis,2] = sign 150s 150s else: 150s if inum==0: 150s m = int( c) 150s 150s if inum==1 and c!='/': 150s print( 'illegal num in symmetry xyz') 150s 150s 150s if inum==2: 150s n = int( c) 150s if n==5: 150s print( 'illegal translation in symmetry xyz') 150s 150s 150s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 150s 150s sign = 1 150s 150s 150s 150s inum = drel_runtime.aug_add(inum,1) 150s 150s 150s 150s 150s 150s SeitzFromJones = s 150s 150s 150s return SeitzFromJones 150s 150s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 150s def Symop (n,t,ciffile): 150s d = drel_runtime.drel_add(t,5) 150s 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])) 150s 150s 150s return Symop 150s 150s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 150s def SymKey (s,ciffile): 150s if s=='.': 150s n = 1 150s 150s else: 150s n = int( s[0]) 150s 150s SymKey = n 150s 150s 150s return SymKey 150s 150s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 150s def Closest (v,w,ciffile): 150s d = numpy.subtract(v,w) 150s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 150s 150s Closest = list( [drel_runtime.drel_add(v,t),t]) 150s 150s 150s return Closest 150s 150s Set sub_subject to space_group_symop 150s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 150s def SymEquiv (c,x,ciffile): 150s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 150s 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)) 150s 150s 150s return SymEquiv 150s 150s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 150s def AtomType (s,ciffile): 150s m = len( s) 150s n = 1 150s 150s if m>1 and s[1] not in '0123456789': 150s n = 2 150s 150s 150s if m>2 and s[2] in '+-': 150s n = 3 150s 150s 150s if m>3 and s[3] in '+-': 150s n = 4 150s 150s 150s AtomType = s[0:n] 150s 150s 150s return AtomType 150s 150s demo_dic0.1.1 is a DDLm dictionary 150s Import mode All applied to following frames 150s [] 150s Loopable cats:['diffrn_radiation', 'diffrn_refln', 'diffrn_scan_axis', 'diffrn_radiation_wavelength', 'axis', 'diffrn_scan_frame_axis', 'diffrn_detector_monolithic_element', 'array_intensities', 'diffrn_data_frame', 'diffrn_detector', 'array_structure_list_axis', 'array_structure_list', 'diffrn_detector_element', 'scan_array_data', 'detector_axis', 'array_element_size', 'simple_array_axis', 'diffrn_scan_simple_frames', 'diffrn_detector_axis', 'array_data', 'diffrn_scan_frame', 'simple_data_axis', 'diffrn_scan_frame_monitor', 'diffrn_measurement_axis', 'full_frame', 'diffrn_detector_monolithic', 'array_structure', 'diffrn_scan', 'array_structure_list_section', 'diffrn_measurement', 'goniometer_axis', 'diffrn_scan_simple'] 150s Expansion list:{} 150s Expansion cat/obj values: {} 150s Keys for categories{'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'detector_axis': [['_detector_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']]} 150s Doing full dictionary initialisation 150s Target id: _diffrn_data_frame.key 150s Found explicit loop category alias: ddf for diffrn_data_frame 150s Target id: _axis.vector 150s Target id: _diffrn_data_frame.detector_element_key 150s Target id: _simple_array_axis.offset_convention2 150s Found explicit loop category alias: saa for simple_array_axis 150s Target id: _axis.vector[1] 150s Target id: _diffrn_detector.number_of_elements 150s Found explicit loop category alias: dd for diffrn_detector 150s Target id: scan_array_data 150s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 150s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range1 = range(len(ciffile[__pycitems[0]])) 150s for __pi1 in __loop_range1: 150s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 150s 150s 150s 150s Target id: _axis.vector[3] 150s Target id: simple_array_axis 150s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 150s seen_sets = list() 150s seen_axes = list() 150s coupled_sets = list() 150s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range1 = range(len(ciffile[__pycitems[0]])) 150s for __pi1 in __loop_range1: 150s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 150s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 150s 150s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 150s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 150s 150s else: 150s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 150s 150s 150s 150s coupled_axes = list() 150s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range2 = range(len(ciffile[__pycitems[0]])) 150s for __pi2 in __loop_range2: 150s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 150s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 150s 150s 150s __pyallitems = {'_axis.vector', '_axis.type', '_axis.vector_convention2', '_axis.offset_convention2', '_axis.vector[3]', '_axis.offset[2]', '_axis.key', '_axis.offset[1]', '_axis.rotation_axis', '_axis.depends_on', '_axis.equipment_component', '_axis.vector[1]', '_axis.rotation', '_axis.equipment', '_axis.offset', '_axis.system', '_axis.offset[3]', '_axis.id', '_axis.vector[2]'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_axis.id'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range2 = range(len(ciffile[__pycitems[0]])) 150s for __pi2 in __loop_range2: 150s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 150s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 150s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 150s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 150s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 150s 150s 150s 150s 150s Target id: diffrn_scan_simple_frames 150s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 150s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_scan_array_data.scan_id'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range1 = range(len(ciffile[__pycitems[0]])) 150s for __pi1 in __loop_range1: 150s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 150s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 150s __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)]]}) 150s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 150s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 150s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 150s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 150s __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))])]}) 150s 150s 150s 150s 150s Target id: _diffrn_scan.frame_id_start 150s Found explicit loop category alias: ds for diffrn_scan 150s Target id: _diffrn_scan.number_of_scanned_axes 150s Found explicit loop category alias: ds for diffrn_scan 150s Target id: _axis.vector_convention2 150s Target id: _diffrn_scan_axis.key 150s Target id: array_data 150s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 150s __pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.element_id'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range2 = range(len(ciffile[__pycitems[0]])) 150s for __pi2 in __loop_range2: 150s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 150s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 150s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 150s 150s 150s 150s 150s Target id: _diffrn_scan_simple_frames.id 150s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 150s Target id: _axis.key 150s Target id: diffrn_scan_frame 150s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 150s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 150s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 150s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 150s 150s 150s 150s Target id: simple_data_axis 150s Set sub_subject to diffrn_scan 150s Set sub_subject to full_frame 150s Set sub_subject to diffrn_scan_simple 150s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 150s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_scan_array_data.scan_id'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range1 = range(len(ciffile[__pycitems[0]])) 150s for __pi1 in __loop_range1: 150s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 150s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 150s 150s frame_key = StarList([scan_id,one_frame_id]) 150s 150s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 150s 150s maxprec = 0 150s 150s __pyallitems = {'_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.array_id', '_array_structure_list.axis_set_id'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_array_structure_list.array_id'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range2 = range(len(ciffile[__pycitems[0]])) 150s for __pi2 in __loop_range2: 150s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 150s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 150s precedence = ciffile["_array_structure_list.precedence"][__pi2] 150s 150s maxprec = max( StarList([maxprec,precedence])) 150s 150s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 150s print('names in cat = %s' % repr(__pyallitems)) 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('names in cat -> %s' % repr(__pycitems)) 150s if len(__pycitems)==0: 150s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 150s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 150s print('After category creation, names in cat ->' + repr(__pycitems)) 150s 150s __loop_range3 = range(len(ciffile[__pycitems[0]])) 150s for __pi3 in __loop_range3: 150s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 150s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 150s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 150s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 150s 150s 150s 150s 150s 150s 150s 150s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 150s __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')]}) 150s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 150s 150s 150s 150s 150s Target id: _full_frame.scan_id 150s Target id: _simple_array_axis.vector_convention2 150s Found explicit loop category alias: saa for simple_array_axis 150s Target id: _scan_array_data.array_data 150s Found explicit loop category alias: sad for scan_array_data 150s Set sub_subject to diffrn_scan 150s Set sub_subject to diffrn_scan_frame 150s Set sub_subject to full_frame 150s Set sub_subject to array_data 150s Target id: _diffrn_scan_simple.axis_id 150s Found explicit loop category alias: dss for diffrn_scan_simple 150s Target id: _axis.offset_convention2 150s Target id: _diffrn_detector_monolithic_element.key 150s Target id: _diffrn_detector_element.key 150s Target id: _array_structure_list_axis.id 150s Target id: _axis.offset 150s Target id: _array_structure_list.id 150s Target id: _diffrn_scan.number_of_detectors 150s Target id: _axis.vector[2] 150s Target id: _diffrn_scan_frame.key 150s Target id: _full_frame.frame_id 150s Target id: _full_frame.id 150s All recursive calls will set allow_defaults to False 150s Recursion watch: call stack: ['_diffrn_detector.id'] 150s Aliases for _diffrn_detector.id: [] 150s **Now populating category diffrn_detector from pulled-back category ['diffrn_detector_monolithic'] 150s Source dataname set: {'id'} 150s Target dataname set: {'number_of_axes', 'description', 'id', 'make', 'diffrn_id', 'layer_thickness', 'number_of_elements', 'gain_setting'} 150s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detectorset() 150s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 150s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 151s Now storing {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]}. 151s Adding _diffrn_detector.id, found pre-existing names: [] 151s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 151s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 151s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 151s 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']} 151s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id'] 151s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 151s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 151s Turning [1] into string 151s 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']} 151s Fixing item order for [] 151s **Tried pullbacks, obtained for diffrn_detector {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 151s Set _diffrn_detector.id to derived value ['ADSCQ210-SN457'] 151s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 151s Turning [1] into string 151s q,r = ['ADSCQ210-SN457'] , [1] 151s CIF_CORE3.0.06 is a DDLm dictionary 151s Import mode All applied to following frames 152s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 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.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 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.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 152s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 152s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 152s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 152s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 152s Doing full dictionary initialisation 152s Target id: _refln.d_spacing 152s Target id: _cell.reciprocal_angle_beta 152s Found explicit loop category alias: c for cell 152s Target id: _atom_site.site_symmetry_multiplicity 152s Found explicit loop category alias: a for atom_site 152s Target id: _diffrn_reflns.limit_min 152s Found explicit loop category alias: t for diffrn_reflns 152s Target id: _refine_ls.f_calc_precision 152s Target id: _atom_type_scat.hi_ang_fox_coeffs 152s Found explicit loop category alias: t for atom_type_scat 152s Target id: _exptl_crystal.density_diffrn 152s Target id: _cell.reciprocal_angle_alpha 152s Found explicit loop category alias: c for cell 152s Target id: _atom_sites_cartn_transform.mat_12 152s Target id: _space_group_symop.rt 152s Target id: _atom_sites_cartn_transform.mat_31 152s Target id: _diffrn_standard_refln.hkl 152s Found explicit loop category alias: d for diffrn_standard_refln 152s Target id: _refln.b_calc 152s Target id: _reflns.limit_max 152s Found explicit loop category alias: t for reflns 152s Target id: _atom_sites_cartn_transform.vector 152s Target id: _atom_sites_cartn_transform.mat_11 152s Target id: _cell.orthogonal_matrix 152s Found explicit loop category alias: c for cell 152s Target id: _atom_site.tensor_beta 152s Found explicit loop category alias: a for atom_site 152s Target id: _atom_type_scat.cromer_mann_coeffs 152s Found explicit loop category alias: t for atom_type_scat 152s Target id: _atom_site_aniso.matrix_u 152s Found explicit loop category alias: a for atom_site_aniso 152s Target id: _atom_type_scat.dispersion_real 152s Found explicit loop category alias: q for atom_type_scat 152s Target id: _refln.f_squared_meas_su 152s Target id: _refln.b_meas 152s Target id: _diffrn_reflns_transf_matrix.tij 152s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 152s Target id: _display_colour.rgb 152s Found explicit loop category alias: c for display_colour 152s Target id: _atom_site.type_symbol 152s Target id: _refln.form_factor_table 152s Found explicit loop category alias: r for refln 152s Target id: _refine_ls.r_factor_all 152s Target id: _refine_diff.density_rms 152s Target id: _atom_type.key 152s Target id: _model_site.adp_matrix_beta 152s Found explicit loop category alias: m for model_site 152s Set sub_subject to atom_site 152s Set sub_subject to space_group_symop 152s Target id: _atom_sites_cartn_transform.mat_21 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: _cell.reciprocal_vector_b 152s Found explicit loop category alias: c for cell 152s Target id: _cell.convert_uiso_to_uij 152s Found explicit loop category alias: c for cell 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: _refln.f_meas_su 152s Target id: _cell.reciprocal_length_a 152s Target id: _cell.metric_tensor 152s Found explicit loop category alias: c for cell 152s Target id: _model_site.type_symbol 152s Target id: _space_group.crystal_system 152s Target id: _model_site.adp_eigen_system 152s Target id: _diffrn_orient_refln.hkl 152s Found explicit loop category alias: a for diffrn_orient_refln 152s Target id: _atom_site.cartn_xyz 152s Found explicit loop category alias: a for atom_site 152s Target id: _atom_site_aniso.type_symbol 152s Target id: _model_site.cartn_xyz 152s Found explicit loop category alias: m for model_site 152s Target id: _cell.vector_a 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: _refln.phase_calc 152s Target id: _atom_type.number_in_cell 152s Found explicit loop category alias: t for atom_type 152s Target id: _refln.f_complex 152s Found explicit loop category alias: r for refln 152s Found category used as item tag: subscribing 152s Set sub_subject to atom_type_scat 152s Target id: _space_group.multiplicity 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.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 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.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 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 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.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 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.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 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: _space_group_symop.r 152s Target id: _atom_site.fract_xyz 152s Found explicit loop category alias: a for atom_site 152s Target id: _refln.hkl 152s Found explicit loop category alias: r for refln 152s Target id: _cell.reciprocal_length_b 152s Target id: _model_site.fract_xyz 152s Found explicit loop category alias: m for model_site 152s Found category used as item tag: subscribing 152s Set sub_subject to atom_site 152s Target id: _cell.reciprocal_length_c 152s Target id: _cell.reciprocal_orthogonal_matrix 152s Target id: _cell.reciprocal_metric_tensor 152s Found explicit loop category alias: c for cell 152s Target id: _cell.vector_c 152s Target id: _refln.sin_theta_over_lambda 152s Found explicit loop category alias: r for refln 152s Target id: _cell.reciprocal_vector_c 152s Found explicit loop category alias: c for cell 152s Target id: _atom_sites_cartn_transform.mat_23 152s Target id: _space_group_symop.seitz_matrix 152s Target id: _atom_sites_cartn_transform.matrix 152s Target id: _cell.vector_b 152s Target id: _exptl_crystal.colour 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: _atom_type.radius_contact 152s Target id: _refine_diff.density_max 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.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 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.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 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: _diffrn_refln.hkl 152s Found explicit loop category alias: a for diffrn_refln 152s Target id: _cell.atomic_mass 152s Target id: _atom_type_scat.dispersion_imag 152s Found explicit loop category alias: q for atom_type_scat 152s Target id: _atom_sites_cartn_transform.mat_22 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: _reflns_shell.d_res_limits 152s Found explicit loop category alias: s for reflns_shell 152s Target id: _cell.convert_uij_to_betaij 152s Found explicit loop category alias: c for cell 152s Target id: _cell.reciprocal_angle_gamma 152s Found explicit loop category alias: c for cell 152s Target id: _refln.f_squared_calc 152s Target id: _refln.f_squared_meas 152s Target id: _refln.a_calc 152s Target id: _space_group_symop.t 152s Target id: _cell.volume 152s Found explicit loop category alias: c for cell 152s Target id: _atom_sites_fract_transform.matrix 152s Found explicit loop category alias: a for atom_sites_fract_transform 152s Target id: _refine_diff.density_min 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: _atom_sites_cartn_transform.mat_32 152s Target id: _reflns.limit_min 152s Found explicit loop category alias: t for reflns 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.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 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: _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: _exptl_crystal.f_000 152s Target id: _atom_type_scat.dispersion 152s Found explicit loop category alias: s for atom_type_scat 152s Target id: geom_torsion 152s Syntax error at position 1410, line 133908 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 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 File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 152s r = errorfunc(token) 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: _diffrn_reflns.limit_max 152s Found explicit loop category alias: t for diffrn_reflns 152s Target id: _atom_sites_cartn_transform.mat_13 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: _atom_site_aniso.matrix_b 152s Found explicit loop category alias: a for atom_site_aniso 152s Target id: _space_group_symop.id 152s Target id: _refln.f_meas 152s Target id: _cell_measurement_refln.hkl 152s Found explicit loop category alias: c for cell_measurement_refln 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: _exptl_crystal_face.hkl 152s Found explicit loop category alias: f for exptl_crystal_face 152s Target id: _atom_sites_fract_transform.vector 152s Found explicit loop category alias: t for atom_sites_fract_transform 152s Target id: _diffrn_orient_matrix.ubij 152s Found explicit loop category alias: o for diffrn_orient_matrix 152s Target id: _refln.intensity_calc 152s Target id: geom_contact 152s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 152s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 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 __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.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 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.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 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: _atom_sites_cartn_transform.mat_33 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 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 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 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 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 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 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 '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 152s 152s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 152s def Symop (n,t,ciffile): 152s d = drel_runtime.drel_add(t,5) 152s 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])) 152s 152s 152s return Symop 152s 152s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 152s def SymKey (s,ciffile): 152s if s=='.': 152s n = 1 152s 152s else: 152s n = int( s[0]) 152s 152s SymKey = n 152s 152s 152s return SymKey 152s 152s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 152s def Closest (v,w,ciffile): 152s d = numpy.subtract(v,w) 152s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 152s 152s Closest = list( [drel_runtime.drel_add(v,t),t]) 152s 152s 152s return Closest 152s 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 '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 demo_dic0.1.1 is a DDLm dictionary 152s Import mode All applied to following frames 152s [] 152s Loopable cats:['diffrn_radiation', 'diffrn_refln', 'diffrn_scan_axis', 'diffrn_radiation_wavelength', 'axis', 'diffrn_scan_frame_axis', 'diffrn_detector_monolithic_element', 'array_intensities', 'diffrn_data_frame', 'diffrn_detector', 'array_structure_list_axis', 'array_structure_list', 'diffrn_detector_element', 'scan_array_data', 'detector_axis', 'array_element_size', 'simple_array_axis', 'diffrn_scan_simple_frames', 'diffrn_detector_axis', 'array_data', 'diffrn_scan_frame', 'simple_data_axis', 'diffrn_scan_frame_monitor', 'diffrn_measurement_axis', 'full_frame', 'diffrn_detector_monolithic', 'array_structure', 'diffrn_scan', 'array_structure_list_section', 'diffrn_measurement', 'goniometer_axis', 'diffrn_scan_simple'] 152s Expansion list:{} 152s Expansion cat/obj values: {} 153s Keys for categories{'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'detector_axis': [['_detector_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']]} 153s Doing full dictionary initialisation 153s Target id: _diffrn_data_frame.key 153s Found explicit loop category alias: ddf for diffrn_data_frame 153s Target id: _axis.vector 153s Target id: _diffrn_data_frame.detector_element_key 153s Target id: _simple_array_axis.offset_convention2 153s Found explicit loop category alias: saa for simple_array_axis 153s Target id: _axis.vector[1] 153s Target id: _diffrn_detector.number_of_elements 153s Found explicit loop category alias: dd for diffrn_detector 153s Target id: scan_array_data 153s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 153s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range1 = range(len(ciffile[__pycitems[0]])) 153s for __pi1 in __loop_range1: 153s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 153s 153s 153s 153s Target id: _axis.vector[3] 153s Target id: simple_array_axis 153s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 153s seen_sets = list() 153s seen_axes = list() 153s coupled_sets = list() 153s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range1 = range(len(ciffile[__pycitems[0]])) 153s for __pi1 in __loop_range1: 153s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 153s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 153s 153s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 153s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 153s 153s else: 153s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 153s 153s 153s 153s coupled_axes = list() 153s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range2 = range(len(ciffile[__pycitems[0]])) 153s for __pi2 in __loop_range2: 153s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 153s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 153s 153s 153s __pyallitems = {'_axis.vector', '_axis.type', '_axis.vector_convention2', '_axis.offset_convention2', '_axis.vector[3]', '_axis.offset[2]', '_axis.key', '_axis.offset[1]', '_axis.rotation_axis', '_axis.depends_on', '_axis.equipment_component', '_axis.vector[1]', '_axis.rotation', '_axis.equipment', '_axis.offset', '_axis.system', '_axis.offset[3]', '_axis.id', '_axis.vector[2]'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_axis.id'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range2 = range(len(ciffile[__pycitems[0]])) 153s for __pi2 in __loop_range2: 153s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 153s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 153s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 153s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 153s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 153s 153s 153s 153s 153s Target id: diffrn_scan_simple_frames 153s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 153s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_scan_array_data.scan_id'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range1 = range(len(ciffile[__pycitems[0]])) 153s for __pi1 in __loop_range1: 153s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 153s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 153s __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)]]}) 153s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 153s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 153s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 153s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 153s __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))])]}) 153s 153s 153s 153s 153s Target id: _diffrn_scan.frame_id_start 153s Found explicit loop category alias: ds for diffrn_scan 153s Target id: _diffrn_scan.number_of_scanned_axes 153s Found explicit loop category alias: ds for diffrn_scan 153s Target id: _axis.vector_convention2 153s Target id: _diffrn_scan_axis.key 153s Target id: array_data 153s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 153s __pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.element_id'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range2 = range(len(ciffile[__pycitems[0]])) 153s for __pi2 in __loop_range2: 153s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 153s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 153s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 153s 153s 153s 153s 153s Target id: _diffrn_scan_simple_frames.id 153s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 153s Target id: _axis.key 153s Target id: diffrn_scan_frame 153s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 153s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 153s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 153s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 153s 153s 153s 153s Target id: simple_data_axis 153s Set sub_subject to diffrn_scan 153s Set sub_subject to full_frame 153s Set sub_subject to diffrn_scan_simple 153s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 153s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_scan_array_data.scan_id'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range1 = range(len(ciffile[__pycitems[0]])) 153s for __pi1 in __loop_range1: 153s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 153s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 153s 153s frame_key = StarList([scan_id,one_frame_id]) 153s 153s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 153s 153s maxprec = 0 153s 153s __pyallitems = {'_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.array_id', '_array_structure_list.axis_set_id'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_array_structure_list.array_id'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range2 = range(len(ciffile[__pycitems[0]])) 153s for __pi2 in __loop_range2: 153s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 153s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 153s precedence = ciffile["_array_structure_list.precedence"][__pi2] 153s 153s maxprec = max( StarList([maxprec,precedence])) 153s 153s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 153s print('names in cat = %s' % repr(__pyallitems)) 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('names in cat -> %s' % repr(__pycitems)) 153s if len(__pycitems)==0: 153s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 153s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 153s print('After category creation, names in cat ->' + repr(__pycitems)) 153s 153s __loop_range3 = range(len(ciffile[__pycitems[0]])) 153s for __pi3 in __loop_range3: 153s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 153s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 153s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 153s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 153s 153s 153s 153s 153s 153s 153s 153s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 153s __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')]}) 153s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 153s 153s 153s 153s 153s Target id: _full_frame.scan_id 153s Target id: _simple_array_axis.vector_convention2 153s Found explicit loop category alias: saa for simple_array_axis 153s Target id: _scan_array_data.array_data 153s Found explicit loop category alias: sad for scan_array_data 153s Set sub_subject to diffrn_scan 153s Set sub_subject to diffrn_scan_frame 153s Set sub_subject to full_frame 153s Set sub_subject to array_data 153s Target id: _diffrn_scan_simple.axis_id 153s Found explicit loop category alias: dss for diffrn_scan_simple 153s Target id: _axis.offset_convention2 153s Target id: _diffrn_detector_monolithic_element.key 153s Target id: _diffrn_detector_element.key 153s Target id: _array_structure_list_axis.id 153s Target id: _axis.offset 153s Target id: _array_structure_list.id 153s Target id: _diffrn_scan.number_of_detectors 153s Target id: _axis.vector[2] 153s Target id: _diffrn_scan_frame.key 153s Target id: _full_frame.frame_id 153s Target id: _full_frame.id 153s All recursive calls will set allow_defaults to False 153s Recursion watch: call stack: ['_axis.key'] 153s Aliases for _axis.key: [] 153s **Now populating category axis from pulled-back category ['detector_axis', 'goniometer_axis'] 153s Source dataname set: {'id', 'type', 'vector', 'vector_convention2', 'offset'} 153s Target dataname set: {'offset_3', 'vector_1', 'offset_2', 'equipment_component', 'vector_3', 'key', 'id', 'vector', 'vector_2', 'offset_convention2', 'depends_on', 'offset_1', 'type', 'offset', 'equipment', 'rotation_axis', 'rotation', 'system', 'vector_convention2'} 153s Projecting through following datanames from detector_axis to axis{'type', 'vector', 'vector_convention2', 'offset'} 153s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 153s _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']] 153s Recursion watch: call stack: ['_axis.key', '_detector_axis.vector_convention2'] 153s Aliases for _detector_axis.vector_convention2: [] 153s Warning: no way of deriving item _detector_axis.vector_convention2, allow_defaults is False 153s _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']] 153s _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']] 153s _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']] 153s Source dataname set: {'id', 'type', 'offset', 'vector'} 153s Target dataname set: {'offset_3', 'vector_1', 'offset_2', 'equipment_component', 'vector_3', 'key', 'id', 'vector', 'vector_2', 'offset_convention2', 'depends_on', 'offset_1', 'type', 'offset', 'equipment', 'rotation_axis', 'rotation', 'system', 'vector_convention2'} 153s Projecting through following datanames from goniometer_axis to axis{'type', 'offset', 'vector'} 153s _goniometer_axis.type: is_value False provide_value False value ['rotation'] 153s _goniometer_axis.offset: is_value False provide_value False value [['0', '0', '0']] 153s _goniometer_axis.vector: is_value False provide_value False value [['1', '0', '0']] 153s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 153s Reverse filter: Updating _axis.type: was ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 153s Reverse filter: Updating _axis.offset: was [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] 153s Reverse filter: Updating _axis.vector: was [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] 153s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 153s Now storing {'_axis.key': [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']], '_axis.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation', 'rotation'], '_axis.vector': [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0']], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0'], ['0', '0', '0']], '_axis.equipment': ['detector', 'detector', 'detector', 'detector', 'detector', 'detector', 'goniometer']} 153s Adding _axis.key, found pre-existing names: [] 153s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 153s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 153s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 153s 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']} 153s Adding _axis.type, found pre-existing names: ['_axis.key'] 153s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 153s _axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation', 'rotation'] 153s 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.type']} 153s Adding _axis.vector, found pre-existing names: ['_axis.key', '_axis.type'] 153s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 153s _axis.vector: is_value False provide_value False value [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0']] 153s 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.type', '_axis.vector']} 153s Adding _axis.offset, found pre-existing names: ['_axis.vector', '_axis.key', '_axis.type'] 153s _axis.vector: is_value False provide_value False value [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0']] 153s _axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0'], ['0', '0', '0']] 153s 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.type', '_axis.vector', '_axis.offset']} 153s Adding _axis.equipment, found pre-existing names: ['_axis.vector', '_axis.key', '_axis.offset', '_axis.type'] 153s _axis.vector: is_value False provide_value False value [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0']] 153s _axis.equipment: is_value False provide_value False value ['detector', 'detector', 'detector', 'detector', 'detector', 'detector', 'goniometer'] 154s 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.type', '_axis.vector', '_axis.offset', '_axis.equipment']}. 154s Fixing item order for ['_axis.key'] 154s **Tried pullbacks, obtained for axis {'_axis.key': [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']], '_axis.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation', 'rotation'], '_axis.vector': [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0']], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0'], ['0', '0', '0']], '_axis.equipment': ['detector', 'detector', 'detector', 'detector', 'detector', 'detector', 'goniometer']} 154s Set _axis.key to derived value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 154s q ends up as:[['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 154s CIF_CORE3.0.06 is a DDLm dictionary 154s Import mode All applied to following frames 154s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 154s TEMPL_ATTR1.4.08 is a DDLm dictionary 154s Import mode All applied to following frames 154s [] 154s Loopable cats:[] 154s Expansion list:{} 154s Expansion cat/obj values: {} 154s Keys for categories{} 154s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 154s COM_VAL1.4.05 is a DDLm dictionary 154s Import mode All applied to following frames 154s [] 154s Loopable cats:[] 154s Expansion list:{} 154s Expansion cat/obj values: {} 154s Keys for categories{} 154s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 154s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 154s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 154s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 154s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 154s Doing full dictionary initialisation 154s Target id: _refln.d_spacing 154s Target id: _cell.reciprocal_angle_beta 154s Found explicit loop category alias: c for cell 154s Target id: _atom_site.site_symmetry_multiplicity 154s Found explicit loop category alias: a for atom_site 154s Target id: _diffrn_reflns.limit_min 154s Found explicit loop category alias: t for diffrn_reflns 154s Target id: _refine_ls.f_calc_precision 154s Target id: _atom_type_scat.hi_ang_fox_coeffs 154s Found explicit loop category alias: t for atom_type_scat 154s Target id: _exptl_crystal.density_diffrn 154s Target id: _cell.reciprocal_angle_alpha 154s Found explicit loop category alias: c for cell 154s Target id: _atom_sites_cartn_transform.mat_12 154s Target id: _space_group_symop.rt 154s Target id: _atom_sites_cartn_transform.mat_31 154s Target id: _diffrn_standard_refln.hkl 154s Found explicit loop category alias: d for diffrn_standard_refln 154s Target id: _refln.b_calc 154s Target id: _reflns.limit_max 154s Found explicit loop category alias: t for reflns 154s Target id: _atom_sites_cartn_transform.vector 154s Target id: _atom_sites_cartn_transform.mat_11 154s Target id: _cell.orthogonal_matrix 154s Found explicit loop category alias: c for cell 154s Target id: _atom_site.tensor_beta 154s Found explicit loop category alias: a for atom_site 154s Target id: _atom_type_scat.cromer_mann_coeffs 154s Found explicit loop category alias: t for atom_type_scat 154s Target id: _atom_site_aniso.matrix_u 154s Found explicit loop category alias: a for atom_site_aniso 154s Target id: _atom_type_scat.dispersion_real 154s Found explicit loop category alias: q for atom_type_scat 154s Target id: _refln.f_squared_meas_su 154s Target id: _refln.b_meas 154s Target id: _diffrn_reflns_transf_matrix.tij 154s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 154s Target id: _display_colour.rgb 154s Found explicit loop category alias: c for display_colour 154s Target id: _atom_site.type_symbol 154s Target id: _refln.form_factor_table 154s Found explicit loop category alias: r for refln 154s Target id: _refine_ls.r_factor_all 154s Target id: _refine_diff.density_rms 154s Target id: _atom_type.key 154s Target id: _model_site.adp_matrix_beta 154s Found explicit loop category alias: m for model_site 154s Set sub_subject to atom_site 154s Set sub_subject to space_group_symop 154s Target id: _atom_sites_cartn_transform.mat_21 154s Target id: _model_site.radius_bond 154s Found explicit loop category alias: m for model_site 154s Found category used as item tag: subscribing 154s Set sub_subject to atom_type 154s Target id: _cell.reciprocal_vector_b 154s Found explicit loop category alias: c for cell 154s Target id: _cell.convert_uiso_to_uij 154s Found explicit loop category alias: c for cell 154s Target id: _geom_angle.value 154s Found explicit loop category alias: a for geom_angle 154s Found category used as item tag: subscribing 154s Set sub_subject to atom_site 154s Target id: _refln.f_meas_su 154s Target id: _cell.reciprocal_length_a 154s Target id: _cell.metric_tensor 154s Found explicit loop category alias: c for cell 154s Target id: _model_site.type_symbol 154s Target id: _space_group.crystal_system 154s Target id: _model_site.adp_eigen_system 154s Target id: _diffrn_orient_refln.hkl 154s Found explicit loop category alias: a for diffrn_orient_refln 154s Target id: _atom_site.cartn_xyz 154s Found explicit loop category alias: a for atom_site 154s Target id: _atom_site_aniso.type_symbol 154s Target id: _model_site.cartn_xyz 154s Found explicit loop category alias: m for model_site 154s Target id: _cell.vector_a 154s Target id: _geom_hbond.angle_dha 154s Found explicit loop category alias: a for geom_hbond 154s Found category used as item tag: subscribing 154s Set sub_subject to atom_site 154s Target id: _refln.phase_calc 154s Target id: _atom_type.number_in_cell 154s Found explicit loop category alias: t for atom_type 154s Target id: _refln.f_complex 154s Found explicit loop category alias: r for refln 154s Found category used as item tag: subscribing 154s Set sub_subject to atom_type_scat 154s Target id: _space_group.multiplicity 154s Target id: model_site 154s Found category used as item tag: subscribing 154s Set sub_subject to atom_type 154s Found category used as item tag: subscribing 154s Set sub_subject to atom_type 154s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 154s atomlist = list() 154s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 154s print('names in cat = %s' % repr(__pyallitems)) 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('names in cat -> %s' % repr(__pycitems)) 154s if len(__pycitems)==0: 154s __pydummy = ciffile['_atom_site.label'] 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('After category creation, names in cat ->' + repr(__pycitems)) 154s 154s __loop_range1 = range(len(ciffile[__pycitems[0]])) 154s for __pi1 in __loop_range1: 154s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 154s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 154s 154s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 154s 154s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 154s 154s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 154s 154s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 154s 154s 154s molelist = list() 154s dmin = ciffile['_geom.bond_distance_min'] 154s m = 0 154s n = 0 154s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 154s if m1!=0: 154s continue 154s 154s m = drel_runtime.aug_add(m,1) 154s 154s n = drel_runtime.aug_add(n,1) 154s 154s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 154s 154s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 154s 154s while True: 154s connect = "no" 154s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 154s if m2!=m: 154s continue 154s 154s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 154s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 154s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 154s print('names in cat = %s' % repr(__pyallitems)) 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('names in cat -> %s' % repr(__pycitems)) 154s if len(__pycitems)==0: 154s __pydummy = ciffile['_space_group_symop.id'] 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('After category creation, names in cat ->' + repr(__pycitems)) 154s 154s __loop_range2 = range(len(ciffile[__pycitems[0]])) 154s for ns in __loop_range2: 154s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 154s bxyz,tran = Closest( axyz,a2,ciffile) 154s 154s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 154s 154s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 154s 154s if d>dmin and d %s' % repr(__pycitems)) 154s if len(__pycitems)==0: 154s __pydummy = ciffile['_model_site.label'] 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('After category creation, names in cat ->' + repr(__pycitems)) 154s 154s __loop_range1 = range(len(ciffile[__pycitems[0]])) 154s for i in __loop_range1: 154s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 154s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 154s print('names in cat = %s' % repr(__pyallitems)) 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('names in cat -> %s' % repr(__pycitems)) 154s if len(__pycitems)==0: 154s __pydummy = ciffile['_model_site.label'] 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('After category creation, names in cat ->' + repr(__pycitems)) 154s 154s __loop_range2 = range(len(ciffile[__pycitems[0]])) 154s for j in __loop_range2: 154s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 154s continue 154s 154s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 154s 154s d1 = numpy.linalg.norm( v1) 154s 154s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 154s continue 154s 154s 154s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 154s 154s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 154s print('names in cat = %s' % repr(__pyallitems)) 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('names in cat -> %s' % repr(__pycitems)) 154s if len(__pycitems)==0: 154s __pydummy = ciffile['_model_site.label'] 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('After category creation, names in cat ->' + repr(__pycitems)) 154s 154s __loop_range3 = range(len(ciffile[__pycitems[0]])) 154s __loop_range3 = [a for a in __loop_range3 if a > j] 154s for k in __loop_range3: 154s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 154s continue 154s 154s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 154s 154s d2 = numpy.linalg.norm( v2) 154s 154s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 154s continue 154s 154s 154s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 154s 154s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 154s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 154s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 154s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 154s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 154s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 154s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 154s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 154s 154s 154s 154s 154s 154s 154s 154s 154s Target id: _space_group_symop.r 154s Target id: _atom_site.fract_xyz 154s Found explicit loop category alias: a for atom_site 154s Target id: _refln.hkl 154s Found explicit loop category alias: r for refln 154s Target id: _cell.reciprocal_length_b 154s Target id: _model_site.fract_xyz 154s Found explicit loop category alias: m for model_site 154s Found category used as item tag: subscribing 154s Set sub_subject to atom_site 154s Target id: _cell.reciprocal_length_c 154s Target id: _cell.reciprocal_orthogonal_matrix 154s Target id: _cell.reciprocal_metric_tensor 154s Found explicit loop category alias: c for cell 154s Target id: _cell.vector_c 154s Target id: _refln.sin_theta_over_lambda 154s Found explicit loop category alias: r for refln 154s Target id: _cell.reciprocal_vector_c 154s Found explicit loop category alias: c for cell 154s Target id: _atom_sites_cartn_transform.mat_23 154s Target id: _space_group_symop.seitz_matrix 154s Target id: _atom_sites_cartn_transform.matrix 154s Target id: _cell.vector_b 154s Target id: _exptl_crystal.colour 154s Target id: _geom_hbond.distance_da 154s Found explicit loop category alias: g for geom_hbond 154s Found category used as item tag: subscribing 154s Set sub_subject to atom_site 154s Found category used as item tag: subscribing 154s Set sub_subject to atom_site 154s Target id: _atom_type.radius_contact 154s Target id: _refine_diff.density_max 154s Target id: geom_bond 154s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 154s dmin = ciffile['_geom.bond_distance_min'] 154s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 154s print('names in cat = %s' % repr(__pyallitems)) 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('names in cat -> %s' % repr(__pycitems)) 154s if len(__pycitems)==0: 154s __pydummy = ciffile['_model_site.label'] 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('After category creation, names in cat ->' + repr(__pycitems)) 154s 154s __loop_range1 = range(len(ciffile[__pycitems[0]])) 154s for i in __loop_range1: 154s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 154s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 154s print('names in cat = %s' % repr(__pyallitems)) 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('names in cat -> %s' % repr(__pycitems)) 154s if len(__pycitems)==0: 154s __pydummy = ciffile['_model_site.label'] 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('After category creation, names in cat ->' + repr(__pycitems)) 154s 154s __loop_range2 = range(len(ciffile[__pycitems[0]])) 154s for j in __loop_range2: 154s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 154s continue 154s 154s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 154s 154s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 154s continue 154s 154s 154s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 154s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 154s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 154s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 154s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 154s 154s 154s 154s 154s 154s 154s Target id: _diffrn_refln.hkl 154s Found explicit loop category alias: a for diffrn_refln 154s Target id: _cell.atomic_mass 154s Target id: _atom_type_scat.dispersion_imag 154s Found explicit loop category alias: q for atom_type_scat 154s Target id: _atom_sites_cartn_transform.mat_22 154s Target id: _geom_hbond.distance_ha 154s Found explicit loop category alias: g for geom_hbond 154s Found category used as item tag: subscribing 154s Set sub_subject to atom_site 154s Found category used as item tag: subscribing 154s Set sub_subject to atom_site 154s Target id: _reflns_shell.d_res_limits 154s Found explicit loop category alias: s for reflns_shell 154s Target id: _cell.convert_uij_to_betaij 154s Found explicit loop category alias: c for cell 154s Target id: _cell.reciprocal_angle_gamma 154s Found explicit loop category alias: c for cell 154s Target id: _refln.f_squared_calc 154s Target id: _refln.f_squared_meas 154s Target id: _refln.a_calc 154s Target id: _space_group_symop.t 154s Target id: _cell.volume 154s Found explicit loop category alias: c for cell 154s Target id: _atom_sites_fract_transform.matrix 154s Found explicit loop category alias: a for atom_sites_fract_transform 154s Target id: _refine_diff.density_min 154s Target id: _model_site.radius_contact 154s Found explicit loop category alias: m for model_site 154s Found category used as item tag: subscribing 154s Set sub_subject to atom_type 154s Target id: _atom_sites_cartn_transform.mat_32 154s Target id: _reflns.limit_min 154s Found explicit loop category alias: t for reflns 154s Target id: atom_type 154s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 154s typelist = list() 154s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 154s print('names in cat = %s' % repr(__pyallitems)) 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('names in cat -> %s' % repr(__pycitems)) 154s if len(__pycitems)==0: 154s __pydummy = ciffile['_atom_site.label'] 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('After category creation, names in cat ->' + repr(__pycitems)) 154s 154s __loop_range1 = range(len(ciffile[__pycitems[0]])) 154s for __pi1 in __loop_range1: 154s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 154s if type not in typelist: 154s typelist = drel_runtime.aug_append(typelist,type) 154s 154s 154s 154s for type in copy(typelist): 154s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 154s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 154s 154s 154s 154s Target id: _geom_contact.distance 154s Found explicit loop category alias: c for geom_contact 154s Found category used as item tag: subscribing 154s Set sub_subject to atom_site 154s Target id: _exptl_crystal.f_000 154s Target id: _atom_type_scat.dispersion 154s Found explicit loop category alias: s for atom_type_scat 154s Target id: geom_torsion 154s Syntax error at position 1410, line 140629 token =, value = 154s Surrounding text: .atom_site_label_1 = m1.label 154s .atom_site_label_2 *= m2.label 154s .atom_site_label_3 = m3.label 154s 154s Syntax error in method for geom_torsion; leaving as is 154s ("", 'SyntaxError()') 154s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 154s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 154s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 154s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 154s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 154s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 154s tok = call_errorfunc(self.errorfunc, errtoken, self) 154s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 154s r = errorfunc(token) 154s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 154s raise SyntaxError 154s None 154s Target id: _diffrn_reflns.limit_max 154s Found explicit loop category alias: t for diffrn_reflns 154s Target id: _atom_sites_cartn_transform.mat_13 154s Target id: _geom_bond.distance 154s Found explicit loop category alias: b for geom_bond 154s Found category used as item tag: subscribing 154s Set sub_subject to atom_site 154s Target id: _atom_site_aniso.matrix_b 154s Found explicit loop category alias: a for atom_site_aniso 154s Target id: _space_group_symop.id 154s Target id: _refln.f_meas 154s Target id: _cell_measurement_refln.hkl 154s Found explicit loop category alias: c for cell_measurement_refln 154s Target id: _geom_hbond.distance_dh 154s Found explicit loop category alias: g for geom_hbond 154s Found category used as item tag: subscribing 154s Set sub_subject to atom_site 154s Found category used as item tag: subscribing 154s Set sub_subject to atom_site 154s Target id: _exptl_crystal_face.hkl 154s Found explicit loop category alias: f for exptl_crystal_face 154s Target id: _atom_sites_fract_transform.vector 154s Found explicit loop category alias: t for atom_sites_fract_transform 154s Target id: _diffrn_orient_matrix.ubij 154s Found explicit loop category alias: o for diffrn_orient_matrix 154s Target id: _refln.intensity_calc 154s Target id: geom_contact 154s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 154s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 154s print('names in cat = %s' % repr(__pyallitems)) 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('names in cat -> %s' % repr(__pycitems)) 154s if len(__pycitems)==0: 154s __pydummy = ciffile['_model_site.label'] 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('After category creation, names in cat ->' + repr(__pycitems)) 154s 154s __loop_range1 = range(len(ciffile[__pycitems[0]])) 154s for __pi1 in __loop_range1: 154s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 154s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 154s 154s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 154s print('names in cat = %s' % repr(__pyallitems)) 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('names in cat -> %s' % repr(__pycitems)) 154s if len(__pycitems)==0: 154s __pydummy = ciffile['_model_site.label'] 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('After category creation, names in cat ->' + repr(__pycitems)) 154s 154s __loop_range2 = range(len(ciffile[__pycitems[0]])) 154s for __pi2 in __loop_range2: 154s if ciffile["_model_site.symop"][__pi2]!='1_555': 154s continue 154s 154s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 154s 154s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 154s 154s label = ciffile["_model_site.label"][__pi2] 154s 154s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 154s print('names in cat = %s' % repr(__pyallitems)) 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('names in cat -> %s' % repr(__pycitems)) 154s if len(__pycitems)==0: 154s __pydummy = ciffile['_space_group_symop.id'] 154s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 154s print('After category creation, names in cat ->' + repr(__pycitems)) 154s 154s __loop_range3 = range(len(ciffile[__pycitems[0]])) 154s for ns in __loop_range3: 154s 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]) 154s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 154s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 154s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 154s tran = list( StarList([i,j,k])) 154s bxyz = drel_runtime.drel_add(axyz,tran) 154s 154s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 154s 154s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 154s 154s if dradc: 154s continue 154s 154s 154s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 154s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 154s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 154s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 154s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 154s 154s 154s 154s 154s 154s 154s 154s 154s 154s 154s 155s 155s Target id: _atom_sites_cartn_transform.mat_33 155s 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 }"] 155s 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 }'] 155s 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 }"] 155s 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 }"] 155s 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 }'] 155s 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 }'] 155s 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 }"] 155s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 155s def SymLat (s,ciffile): 155s if s[0]==' ': 155s v = StarList([5,5,5]) 155s 155s else: 155s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 155s 155s SymLat = numpy.subtract(v,5) 155s 155s 155s return SymLat 155s 155s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 155s def SeitzFromJones (j,ciffile): 155s joneschrs = "123456xyz/,+- " 155s 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') 155s 155s axis = 0 155s 155s sign = 1 155s 155s inum = 0 155s 155s for i in range(0,numpy.subtract(len( j),1)+1,1): 155s c = j[i] 155s if c not in joneschrs: 155s print( 'illegal char in symmetry xyz') 155s 155s 155s if c==' ': 155s continue 155s 155s 155s if c==',': 155s axis = drel_runtime.aug_add(axis,1) 155s inum = 0 155s 155s sign = 1 155s 155s 155s elif c=='+': 155s sign = drel_runtime.drel_dot(+1,1) 155s 155s elif c=='-': 155s sign = drel_runtime.drel_dot(-1,1) 155s 155s elif c=='x': 155s s[axis,0] = sign 155s 155s elif c=='y': 155s s[axis,1] = sign 155s 155s elif c=='z': 155s s[axis,2] = sign 155s 155s else: 155s if inum==0: 155s m = int( c) 155s 155s if inum==1 and c!='/': 155s print( 'illegal num in symmetry xyz') 155s 155s 155s if inum==2: 155s n = int( c) 155s if n==5: 155s print( 'illegal translation in symmetry xyz') 155s 155s 155s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 155s 155s sign = 1 155s 155s 155s 155s inum = drel_runtime.aug_add(inum,1) 155s 155s 155s 155s 155s 155s SeitzFromJones = s 155s 155s 155s return SeitzFromJones 155s 155s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 155s def Symop (n,t,ciffile): 155s d = drel_runtime.drel_add(t,5) 155s 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])) 155s 155s 155s return Symop 155s 155s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 155s def SymKey (s,ciffile): 155s if s=='.': 155s n = 1 155s 155s else: 155s n = int( s[0]) 155s 155s SymKey = n 155s 155s 155s return SymKey 155s 155s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 155s def Closest (v,w,ciffile): 155s d = numpy.subtract(v,w) 155s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 155s 155s Closest = list( [drel_runtime.drel_add(v,t),t]) 155s 155s 155s return Closest 155s 155s Set sub_subject to space_group_symop 155s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 155s def SymEquiv (c,x,ciffile): 155s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 155s 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)) 155s 155s 155s return SymEquiv 155s 155s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 155s def AtomType (s,ciffile): 155s m = len( s) 155s n = 1 155s 155s if m>1 and s[1] not in '0123456789': 155s n = 2 155s 155s 155s if m>2 and s[2] in '+-': 155s n = 3 155s 155s 155s if m>3 and s[3] in '+-': 155s n = 4 155s 155s 155s AtomType = s[0:n] 155s 155s 155s return AtomType 155s 155s demo_dic0.1.1 is a DDLm dictionary 155s Import mode All applied to following frames 155s [] 155s Loopable cats:['diffrn_radiation', 'diffrn_refln', 'diffrn_scan_axis', 'diffrn_radiation_wavelength', 'axis', 'diffrn_scan_frame_axis', 'diffrn_detector_monolithic_element', 'array_intensities', 'diffrn_data_frame', 'diffrn_detector', 'array_structure_list_axis', 'array_structure_list', 'diffrn_detector_element', 'scan_array_data', 'detector_axis', 'array_element_size', 'simple_array_axis', 'diffrn_scan_simple_frames', 'diffrn_detector_axis', 'array_data', 'diffrn_scan_frame', 'simple_data_axis', 'diffrn_scan_frame_monitor', 'diffrn_measurement_axis', 'full_frame', 'diffrn_detector_monolithic', 'array_structure', 'diffrn_scan', 'array_structure_list_section', 'diffrn_measurement', 'goniometer_axis', 'diffrn_scan_simple'] 155s Expansion list:{} 155s Expansion cat/obj values: {} 155s Keys for categories{'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'detector_axis': [['_detector_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']]} 155s Doing full dictionary initialisation 155s Target id: _diffrn_data_frame.key 155s Found explicit loop category alias: ddf for diffrn_data_frame 155s Target id: _axis.vector 155s Target id: _diffrn_data_frame.detector_element_key 155s Target id: _simple_array_axis.offset_convention2 155s Found explicit loop category alias: saa for simple_array_axis 155s Target id: _axis.vector[1] 155s Target id: _diffrn_detector.number_of_elements 155s Found explicit loop category alias: dd for diffrn_detector 155s Target id: scan_array_data 155s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 155s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 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['_'] 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 __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 155s 155s 155s 155s Target id: _axis.vector[3] 155s Target id: simple_array_axis 155s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 155s seen_sets = list() 155s seen_axes = list() 155s coupled_sets = list() 155s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 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['_array_structure_list_axis.axis_set_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_range1 = range(len(ciffile[__pycitems[0]])) 155s for __pi1 in __loop_range1: 155s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 155s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 155s 155s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 155s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 155s 155s else: 155s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 155s 155s 155s 155s coupled_axes = list() 155s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 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['_array_structure_list_axis.axis_set_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 __pi2 in __loop_range2: 155s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 155s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 155s 155s 155s __pyallitems = {'_axis.vector', '_axis.type', '_axis.vector_convention2', '_axis.offset_convention2', '_axis.vector[3]', '_axis.offset[2]', '_axis.key', '_axis.offset[1]', '_axis.rotation_axis', '_axis.depends_on', '_axis.equipment_component', '_axis.vector[1]', '_axis.rotation', '_axis.equipment', '_axis.offset', '_axis.system', '_axis.offset[3]', '_axis.id', '_axis.vector[2]'} 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['_axis.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 __pi2 in __loop_range2: 155s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 155s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 155s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 155s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 155s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 155s 155s 155s 155s 155s Target id: diffrn_scan_simple_frames 155s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 155s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 155s for __pi1 in __loop_range1: 155s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 155s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 155s __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)]]}) 155s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 155s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 155s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 155s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 155s __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))])]}) 155s 155s 155s 155s 155s Target id: _diffrn_scan.frame_id_start 155s Found explicit loop category alias: ds for diffrn_scan 155s Target id: _diffrn_scan.number_of_scanned_axes 155s Found explicit loop category alias: ds for diffrn_scan 155s Target id: _axis.vector_convention2 155s Target id: _diffrn_scan_axis.key 155s Target id: array_data 155s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 155s __pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.element_id'} 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['_diffrn_scan_simple_frames.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 __pi2 in __loop_range2: 155s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 155s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 155s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 155s 155s 155s 155s 155s Target id: _diffrn_scan_simple_frames.id 155s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 155s Target id: _axis.key 155s Target id: diffrn_scan_frame 155s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 155s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 155s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 155s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 155s 155s 155s 155s Target id: simple_data_axis 155s Set sub_subject to diffrn_scan 155s Set sub_subject to full_frame 155s Set sub_subject to diffrn_scan_simple 155s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 155s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 155s for __pi1 in __loop_range1: 155s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 155s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 155s 155s frame_key = StarList([scan_id,one_frame_id]) 155s 155s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 155s 155s maxprec = 0 155s 155s __pyallitems = {'_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.array_id', '_array_structure_list.axis_set_id'} 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['_array_structure_list.array_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 __pi2 in __loop_range2: 155s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 155s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 155s precedence = ciffile["_array_structure_list.precedence"][__pi2] 155s 155s maxprec = max( StarList([maxprec,precedence])) 155s 155s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 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['_array_structure_list_axis.axis_set_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 __pi3 in __loop_range3: 155s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 155s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 155s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 155s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 155s 155s 155s 155s 155s 155s 155s 155s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 155s __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')]}) 155s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 155s 155s 155s 155s 155s Target id: _full_frame.scan_id 155s Target id: _simple_array_axis.vector_convention2 155s Found explicit loop category alias: saa for simple_array_axis 155s Target id: _scan_array_data.array_data 155s Found explicit loop category alias: sad for scan_array_data 155s Set sub_subject to diffrn_scan 155s Set sub_subject to diffrn_scan_frame 155s Set sub_subject to full_frame 155s Set sub_subject to array_data 155s Target id: _diffrn_scan_simple.axis_id 155s Found explicit loop category alias: dss for diffrn_scan_simple 155s Target id: _axis.offset_convention2 155s Target id: _diffrn_detector_monolithic_element.key 155s Target id: _diffrn_detector_element.key 155s Target id: _array_structure_list_axis.id 155s Target id: _axis.offset 155s Target id: _array_structure_list.id 155s Target id: _diffrn_scan.number_of_detectors 155s Target id: _axis.vector[2] 155s Target id: _diffrn_scan_frame.key 155s Target id: _full_frame.frame_id 155s Target id: _full_frame.id 155s All recursive calls will set allow_defaults to False 155s Recursion watch: call stack: ['_diffrn_data_frame.key'] 155s Aliases for _diffrn_data_frame.key: [] 155s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 155s Using _full_frame.id to populate _diffrn_data_frame.key 155s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 155s Source dataname set: {'scan_id', 'id', 'detector_element_key', 'detector_element_id', 'frame_id', 'array_id', 'binary_id'} 155s Target dataname set: {'center_units', 'scan_id', 'details', 'key', 'id', 'center_fast', 'center_slow', 'detector_id', 'detector_element_key', 'detector_element_id', 'array_section_id', 'array_id', 'binary_id'} 155s Projecting through following datanames from full_frame to diffrn_data_frame{'scan_id', 'detector_element_id', 'array_id', 'binary_id'} 155s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 155s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 155s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 155s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 155s Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_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']} 155s Adding _diffrn_data_frame.key, found pre-existing names: [] 155s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 155s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 155s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 155s 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']} 155s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.key'] 155s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 155s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 155s 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.scan_id']} 155s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.scan_id'] 155s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 155s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 156s 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.scan_id', '_diffrn_data_frame.detector_element_id']}. 156s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id'] 156s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 156s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 156s 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.scan_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id']} 156s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id'] 156s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 156s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 156s 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.scan_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id']} 156s Fixing item order for ['_diffrn_data_frame.key'] 156s **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_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']} 156s Set _diffrn_data_frame.key to derived value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 156s CIF_CORE3.0.06 is a DDLm dictionary 156s Import mode All applied to following frames 157s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 157s TEMPL_ATTR1.4.08 is a DDLm dictionary 157s Import mode All applied to following frames 157s [] 157s Loopable cats:[] 157s Expansion list:{} 157s Expansion cat/obj values: {} 157s Keys for categories{} 157s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 157s COM_VAL1.4.05 is a DDLm dictionary 157s Import mode All applied to following frames 157s [] 157s Loopable cats:[] 157s Expansion list:{} 157s Expansion cat/obj values: {} 157s Keys for categories{} 157s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 157s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 157s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 157s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 157s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 157s Doing full dictionary initialisation 157s Target id: _refln.d_spacing 157s Target id: _cell.reciprocal_angle_beta 157s Found explicit loop category alias: c for cell 157s Target id: _atom_site.site_symmetry_multiplicity 157s Found explicit loop category alias: a for atom_site 157s Target id: _diffrn_reflns.limit_min 157s Found explicit loop category alias: t for diffrn_reflns 157s Target id: _refine_ls.f_calc_precision 157s Target id: _atom_type_scat.hi_ang_fox_coeffs 157s Found explicit loop category alias: t for atom_type_scat 157s Target id: _exptl_crystal.density_diffrn 157s Target id: _cell.reciprocal_angle_alpha 157s Found explicit loop category alias: c for cell 157s Target id: _atom_sites_cartn_transform.mat_12 157s Target id: _space_group_symop.rt 157s Target id: _atom_sites_cartn_transform.mat_31 157s Target id: _diffrn_standard_refln.hkl 157s Found explicit loop category alias: d for diffrn_standard_refln 157s Target id: _refln.b_calc 157s Target id: _reflns.limit_max 157s Found explicit loop category alias: t for reflns 157s Target id: _atom_sites_cartn_transform.vector 157s Target id: _atom_sites_cartn_transform.mat_11 157s Target id: _cell.orthogonal_matrix 157s Found explicit loop category alias: c for cell 157s Target id: _atom_site.tensor_beta 157s Found explicit loop category alias: a for atom_site 157s Target id: _atom_type_scat.cromer_mann_coeffs 157s Found explicit loop category alias: t for atom_type_scat 157s Target id: _atom_site_aniso.matrix_u 157s Found explicit loop category alias: a for atom_site_aniso 157s Target id: _atom_type_scat.dispersion_real 157s Found explicit loop category alias: q for atom_type_scat 157s Target id: _refln.f_squared_meas_su 157s Target id: _refln.b_meas 157s Target id: _diffrn_reflns_transf_matrix.tij 157s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 157s Target id: _display_colour.rgb 157s Found explicit loop category alias: c for display_colour 157s Target id: _atom_site.type_symbol 157s Target id: _refln.form_factor_table 157s Found explicit loop category alias: r for refln 157s Target id: _refine_ls.r_factor_all 157s Target id: _refine_diff.density_rms 157s Target id: _atom_type.key 157s Target id: _model_site.adp_matrix_beta 157s Found explicit loop category alias: m for model_site 157s Set sub_subject to atom_site 157s Set sub_subject to space_group_symop 157s Target id: _atom_sites_cartn_transform.mat_21 157s Target id: _model_site.radius_bond 157s Found explicit loop category alias: m for model_site 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_type 157s Target id: _cell.reciprocal_vector_b 157s Found explicit loop category alias: c for cell 157s Target id: _cell.convert_uiso_to_uij 157s Found explicit loop category alias: c for cell 157s Target id: _geom_angle.value 157s Found explicit loop category alias: a for geom_angle 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_site 157s Target id: _refln.f_meas_su 157s Target id: _cell.reciprocal_length_a 157s Target id: _cell.metric_tensor 157s Found explicit loop category alias: c for cell 157s Target id: _model_site.type_symbol 157s Target id: _space_group.crystal_system 157s Target id: _model_site.adp_eigen_system 157s Target id: _diffrn_orient_refln.hkl 157s Found explicit loop category alias: a for diffrn_orient_refln 157s Target id: _atom_site.cartn_xyz 157s Found explicit loop category alias: a for atom_site 157s Target id: _atom_site_aniso.type_symbol 157s Target id: _model_site.cartn_xyz 157s Found explicit loop category alias: m for model_site 157s Target id: _cell.vector_a 157s Target id: _geom_hbond.angle_dha 157s Found explicit loop category alias: a for geom_hbond 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_site 157s Target id: _refln.phase_calc 157s Target id: _atom_type.number_in_cell 157s Found explicit loop category alias: t for atom_type 157s Target id: _refln.f_complex 157s Found explicit loop category alias: r for refln 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_type_scat 157s Target id: _space_group.multiplicity 157s Target id: model_site 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_type 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_type 157s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 157s atomlist = list() 157s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_atom_site.label'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range1 = range(len(ciffile[__pycitems[0]])) 157s for __pi1 in __loop_range1: 157s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 157s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 157s 157s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 157s 157s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 157s 157s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 157s 157s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 157s 157s 157s molelist = list() 157s dmin = ciffile['_geom.bond_distance_min'] 157s m = 0 157s n = 0 157s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 157s if m1!=0: 157s continue 157s 157s m = drel_runtime.aug_add(m,1) 157s 157s n = drel_runtime.aug_add(n,1) 157s 157s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 157s 157s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 157s 157s while True: 157s connect = "no" 157s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 157s if m2!=m: 157s continue 157s 157s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 157s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 157s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_space_group_symop.id'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range2 = range(len(ciffile[__pycitems[0]])) 157s for ns in __loop_range2: 157s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 157s bxyz,tran = Closest( axyz,a2,ciffile) 157s 157s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 157s 157s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 157s 157s if d>dmin and d %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_model_site.label'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range1 = range(len(ciffile[__pycitems[0]])) 157s for i in __loop_range1: 157s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 157s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_model_site.label'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range2 = range(len(ciffile[__pycitems[0]])) 157s for j in __loop_range2: 157s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 157s continue 157s 157s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 157s 157s d1 = numpy.linalg.norm( v1) 157s 157s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 157s continue 157s 157s 157s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 157s 157s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_model_site.label'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range3 = range(len(ciffile[__pycitems[0]])) 157s __loop_range3 = [a for a in __loop_range3 if a > j] 157s for k in __loop_range3: 157s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 157s continue 157s 157s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 157s 157s d2 = numpy.linalg.norm( v2) 157s 157s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 157s continue 157s 157s 157s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 157s 157s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 157s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 157s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 157s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 157s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 157s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 157s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 157s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 157s 157s 157s 157s 157s 157s 157s 157s 157s Target id: _space_group_symop.r 157s Target id: _atom_site.fract_xyz 157s Found explicit loop category alias: a for atom_site 157s Target id: _refln.hkl 157s Found explicit loop category alias: r for refln 157s Target id: _cell.reciprocal_length_b 157s Target id: _model_site.fract_xyz 157s Found explicit loop category alias: m for model_site 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_site 157s Target id: _cell.reciprocal_length_c 157s Target id: _cell.reciprocal_orthogonal_matrix 157s Target id: _cell.reciprocal_metric_tensor 157s Found explicit loop category alias: c for cell 157s Target id: _cell.vector_c 157s Target id: _refln.sin_theta_over_lambda 157s Found explicit loop category alias: r for refln 157s Target id: _cell.reciprocal_vector_c 157s Found explicit loop category alias: c for cell 157s Target id: _atom_sites_cartn_transform.mat_23 157s Target id: _space_group_symop.seitz_matrix 157s Target id: _atom_sites_cartn_transform.matrix 157s Target id: _cell.vector_b 157s Target id: _exptl_crystal.colour 157s Target id: _geom_hbond.distance_da 157s Found explicit loop category alias: g for geom_hbond 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_site 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_site 157s Target id: _atom_type.radius_contact 157s Target id: _refine_diff.density_max 157s Target id: geom_bond 157s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 157s dmin = ciffile['_geom.bond_distance_min'] 157s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_model_site.label'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range1 = range(len(ciffile[__pycitems[0]])) 157s for i in __loop_range1: 157s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 157s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_model_site.label'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range2 = range(len(ciffile[__pycitems[0]])) 157s for j in __loop_range2: 157s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 157s continue 157s 157s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 157s 157s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 157s continue 157s 157s 157s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 157s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 157s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 157s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 157s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 157s 157s 157s 157s 157s 157s 157s Target id: _diffrn_refln.hkl 157s Found explicit loop category alias: a for diffrn_refln 157s Target id: _cell.atomic_mass 157s Target id: _atom_type_scat.dispersion_imag 157s Found explicit loop category alias: q for atom_type_scat 157s Target id: _atom_sites_cartn_transform.mat_22 157s Target id: _geom_hbond.distance_ha 157s Found explicit loop category alias: g for geom_hbond 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_site 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_site 157s Target id: _reflns_shell.d_res_limits 157s Found explicit loop category alias: s for reflns_shell 157s Target id: _cell.convert_uij_to_betaij 157s Found explicit loop category alias: c for cell 157s Target id: _cell.reciprocal_angle_gamma 157s Found explicit loop category alias: c for cell 157s Target id: _refln.f_squared_calc 157s Target id: _refln.f_squared_meas 157s Target id: _refln.a_calc 157s Target id: _space_group_symop.t 157s Target id: _cell.volume 157s Found explicit loop category alias: c for cell 157s Target id: _atom_sites_fract_transform.matrix 157s Found explicit loop category alias: a for atom_sites_fract_transform 157s Target id: _refine_diff.density_min 157s Target id: _model_site.radius_contact 157s Found explicit loop category alias: m for model_site 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_type 157s Target id: _atom_sites_cartn_transform.mat_32 157s Target id: _reflns.limit_min 157s Found explicit loop category alias: t for reflns 157s Target id: atom_type 157s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 157s typelist = list() 157s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_atom_site.label'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range1 = range(len(ciffile[__pycitems[0]])) 157s for __pi1 in __loop_range1: 157s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 157s if type not in typelist: 157s typelist = drel_runtime.aug_append(typelist,type) 157s 157s 157s 157s for type in copy(typelist): 157s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 157s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 157s 157s 157s 157s Target id: _geom_contact.distance 157s Found explicit loop category alias: c for geom_contact 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_site 157s Target id: _exptl_crystal.f_000 157s Target id: _atom_type_scat.dispersion 157s Found explicit loop category alias: s for atom_type_scat 157s Target id: geom_torsion 157s Syntax error at position 1410, line 147350 token =, value = 157s Surrounding text: .atom_site_label_1 = m1.label 157s .atom_site_label_2 *= m2.label 157s .atom_site_label_3 = m3.label 157s 157s Syntax error in method for geom_torsion; leaving as is 157s ("", 'SyntaxError()') 157s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 157s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 157s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 157s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 157s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 157s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 157s tok = call_errorfunc(self.errorfunc, errtoken, self) 157s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 157s r = errorfunc(token) 157s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 157s raise SyntaxError 157s None 157s Target id: _diffrn_reflns.limit_max 157s Found explicit loop category alias: t for diffrn_reflns 157s Target id: _atom_sites_cartn_transform.mat_13 157s Target id: _geom_bond.distance 157s Found explicit loop category alias: b for geom_bond 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_site 157s Target id: _atom_site_aniso.matrix_b 157s Found explicit loop category alias: a for atom_site_aniso 157s Target id: _space_group_symop.id 157s Target id: _refln.f_meas 157s Target id: _cell_measurement_refln.hkl 157s Found explicit loop category alias: c for cell_measurement_refln 157s Target id: _geom_hbond.distance_dh 157s Found explicit loop category alias: g for geom_hbond 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_site 157s Found category used as item tag: subscribing 157s Set sub_subject to atom_site 157s Target id: _exptl_crystal_face.hkl 157s Found explicit loop category alias: f for exptl_crystal_face 157s Target id: _atom_sites_fract_transform.vector 157s Found explicit loop category alias: t for atom_sites_fract_transform 157s Target id: _diffrn_orient_matrix.ubij 157s Found explicit loop category alias: o for diffrn_orient_matrix 157s Target id: _refln.intensity_calc 157s Target id: geom_contact 157s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 157s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_model_site.label'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range1 = range(len(ciffile[__pycitems[0]])) 157s for __pi1 in __loop_range1: 157s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 157s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 157s 157s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_model_site.label'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range2 = range(len(ciffile[__pycitems[0]])) 157s for __pi2 in __loop_range2: 157s if ciffile["_model_site.symop"][__pi2]!='1_555': 157s continue 157s 157s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 157s 157s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 157s 157s label = ciffile["_model_site.label"][__pi2] 157s 157s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_space_group_symop.id'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range3 = range(len(ciffile[__pycitems[0]])) 157s for ns in __loop_range3: 157s 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]) 157s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 157s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 157s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 157s tran = list( StarList([i,j,k])) 157s bxyz = drel_runtime.drel_add(axyz,tran) 157s 157s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 157s 157s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 157s 157s if dradc: 157s continue 157s 157s 157s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 157s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 157s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 157s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 157s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 157s 157s 157s 157s 157s 157s 157s 157s 157s 157s 157s 157s 157s Target id: _atom_sites_cartn_transform.mat_33 157s 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 }"] 157s 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 }'] 157s 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 }"] 157s 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 }"] 157s 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 }'] 157s 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 }'] 157s 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 }"] 157s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 157s def SymLat (s,ciffile): 157s if s[0]==' ': 157s v = StarList([5,5,5]) 157s 157s else: 157s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 157s 157s SymLat = numpy.subtract(v,5) 157s 157s 157s return SymLat 157s 157s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 157s def SeitzFromJones (j,ciffile): 157s joneschrs = "123456xyz/,+- " 157s 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') 157s 157s axis = 0 157s 157s sign = 1 157s 157s inum = 0 157s 157s for i in range(0,numpy.subtract(len( j),1)+1,1): 157s c = j[i] 157s if c not in joneschrs: 157s print( 'illegal char in symmetry xyz') 157s 157s 157s if c==' ': 157s continue 157s 157s 157s if c==',': 157s axis = drel_runtime.aug_add(axis,1) 157s inum = 0 157s 157s sign = 1 157s 157s 157s elif c=='+': 157s sign = drel_runtime.drel_dot(+1,1) 157s 157s elif c=='-': 157s sign = drel_runtime.drel_dot(-1,1) 157s 157s elif c=='x': 157s s[axis,0] = sign 157s 157s elif c=='y': 157s s[axis,1] = sign 157s 157s elif c=='z': 157s s[axis,2] = sign 157s 157s else: 157s if inum==0: 157s m = int( c) 157s 157s if inum==1 and c!='/': 157s print( 'illegal num in symmetry xyz') 157s 157s 157s if inum==2: 157s n = int( c) 157s if n==5: 157s print( 'illegal translation in symmetry xyz') 157s 157s 157s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 157s 157s sign = 1 157s 157s 157s 157s inum = drel_runtime.aug_add(inum,1) 157s 157s 157s 157s 157s 157s SeitzFromJones = s 157s 157s 157s return SeitzFromJones 157s 157s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 157s def Symop (n,t,ciffile): 157s d = drel_runtime.drel_add(t,5) 157s 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])) 157s 157s 157s return Symop 157s 157s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 157s def SymKey (s,ciffile): 157s if s=='.': 157s n = 1 157s 157s else: 157s n = int( s[0]) 157s 157s SymKey = n 157s 157s 157s return SymKey 157s 157s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 157s def Closest (v,w,ciffile): 157s d = numpy.subtract(v,w) 157s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 157s 157s Closest = list( [drel_runtime.drel_add(v,t),t]) 157s 157s 157s return Closest 157s 157s Set sub_subject to space_group_symop 157s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 157s def SymEquiv (c,x,ciffile): 157s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 157s 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)) 157s 157s 157s return SymEquiv 157s 157s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 157s def AtomType (s,ciffile): 157s m = len( s) 157s n = 1 157s 157s if m>1 and s[1] not in '0123456789': 157s n = 2 157s 157s 157s if m>2 and s[2] in '+-': 157s n = 3 157s 157s 157s if m>3 and s[3] in '+-': 157s n = 4 157s 157s 157s AtomType = s[0:n] 157s 157s 157s return AtomType 157s 157s demo_dic0.1.1 is a DDLm dictionary 157s Import mode All applied to following frames 157s [] 157s Loopable cats:['diffrn_radiation', 'diffrn_refln', 'diffrn_scan_axis', 'diffrn_radiation_wavelength', 'axis', 'diffrn_scan_frame_axis', 'diffrn_detector_monolithic_element', 'array_intensities', 'diffrn_data_frame', 'diffrn_detector', 'array_structure_list_axis', 'array_structure_list', 'diffrn_detector_element', 'scan_array_data', 'detector_axis', 'array_element_size', 'simple_array_axis', 'diffrn_scan_simple_frames', 'diffrn_detector_axis', 'array_data', 'diffrn_scan_frame', 'simple_data_axis', 'diffrn_scan_frame_monitor', 'diffrn_measurement_axis', 'full_frame', 'diffrn_detector_monolithic', 'array_structure', 'diffrn_scan', 'array_structure_list_section', 'diffrn_measurement', 'goniometer_axis', 'diffrn_scan_simple'] 157s Expansion list:{} 157s Expansion cat/obj values: {} 157s Keys for categories{'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'detector_axis': [['_detector_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']]} 157s Doing full dictionary initialisation 157s Target id: _diffrn_data_frame.key 157s Found explicit loop category alias: ddf for diffrn_data_frame 157s Target id: _axis.vector 157s Target id: _diffrn_data_frame.detector_element_key 157s Target id: _simple_array_axis.offset_convention2 157s Found explicit loop category alias: saa for simple_array_axis 157s Target id: _axis.vector[1] 157s Target id: _diffrn_detector.number_of_elements 157s Found explicit loop category alias: dd for diffrn_detector 157s Target id: scan_array_data 157s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 157s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range1 = range(len(ciffile[__pycitems[0]])) 157s for __pi1 in __loop_range1: 157s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 157s 157s 157s 157s Target id: _axis.vector[3] 157s Target id: simple_array_axis 157s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 157s seen_sets = list() 157s seen_axes = list() 157s coupled_sets = list() 157s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range1 = range(len(ciffile[__pycitems[0]])) 157s for __pi1 in __loop_range1: 157s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 157s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 157s 157s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 157s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 157s 157s else: 157s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 157s 157s 157s 157s coupled_axes = list() 157s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range2 = range(len(ciffile[__pycitems[0]])) 157s for __pi2 in __loop_range2: 157s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 157s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 157s 157s 157s __pyallitems = {'_axis.vector', '_axis.type', '_axis.vector_convention2', '_axis.offset_convention2', '_axis.vector[3]', '_axis.offset[2]', '_axis.key', '_axis.offset[1]', '_axis.rotation_axis', '_axis.depends_on', '_axis.equipment_component', '_axis.vector[1]', '_axis.rotation', '_axis.equipment', '_axis.offset', '_axis.system', '_axis.offset[3]', '_axis.id', '_axis.vector[2]'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_axis.id'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range2 = range(len(ciffile[__pycitems[0]])) 157s for __pi2 in __loop_range2: 157s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 157s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 157s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 157s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 157s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 157s 157s 157s 157s 157s Target id: diffrn_scan_simple_frames 157s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 157s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_scan_array_data.scan_id'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range1 = range(len(ciffile[__pycitems[0]])) 157s for __pi1 in __loop_range1: 157s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 157s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 157s __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)]]}) 157s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 157s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 157s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 157s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 157s __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))])]}) 157s 157s 157s 157s 157s Target id: _diffrn_scan.frame_id_start 157s Found explicit loop category alias: ds for diffrn_scan 157s Target id: _diffrn_scan.number_of_scanned_axes 157s Found explicit loop category alias: ds for diffrn_scan 157s Target id: _axis.vector_convention2 157s Target id: _diffrn_scan_axis.key 157s Target id: array_data 157s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 157s __pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.element_id'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range2 = range(len(ciffile[__pycitems[0]])) 157s for __pi2 in __loop_range2: 157s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 157s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 157s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 157s 157s 157s 157s 157s Target id: _diffrn_scan_simple_frames.id 157s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 157s Target id: _axis.key 157s Target id: diffrn_scan_frame 157s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 157s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 157s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 157s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 157s 157s 157s 157s Target id: simple_data_axis 157s Set sub_subject to diffrn_scan 157s Set sub_subject to full_frame 157s Set sub_subject to diffrn_scan_simple 157s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 157s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_scan_array_data.scan_id'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range1 = range(len(ciffile[__pycitems[0]])) 157s for __pi1 in __loop_range1: 157s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 157s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 157s 157s frame_key = StarList([scan_id,one_frame_id]) 157s 157s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 157s 157s maxprec = 0 157s 157s __pyallitems = {'_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.array_id', '_array_structure_list.axis_set_id'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_array_structure_list.array_id'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range2 = range(len(ciffile[__pycitems[0]])) 157s for __pi2 in __loop_range2: 157s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 157s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 157s precedence = ciffile["_array_structure_list.precedence"][__pi2] 157s 157s maxprec = max( StarList([maxprec,precedence])) 157s 157s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 157s print('names in cat = %s' % repr(__pyallitems)) 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('names in cat -> %s' % repr(__pycitems)) 157s if len(__pycitems)==0: 157s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 157s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 157s print('After category creation, names in cat ->' + repr(__pycitems)) 157s 157s __loop_range3 = range(len(ciffile[__pycitems[0]])) 157s for __pi3 in __loop_range3: 157s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 157s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 157s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 157s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 157s 157s 157s 157s 157s 157s 157s 157s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 157s __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')]}) 157s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 157s 157s 157s 157s 157s Target id: _full_frame.scan_id 157s Target id: _simple_array_axis.vector_convention2 157s Found explicit loop category alias: saa for simple_array_axis 157s Target id: _scan_array_data.array_data 157s Found explicit loop category alias: sad for scan_array_data 157s Set sub_subject to diffrn_scan 157s Set sub_subject to diffrn_scan_frame 157s Set sub_subject to full_frame 157s Set sub_subject to array_data 157s Target id: _diffrn_scan_simple.axis_id 157s Found explicit loop category alias: dss for diffrn_scan_simple 157s Target id: _axis.offset_convention2 157s Target id: _diffrn_detector_monolithic_element.key 157s Target id: _diffrn_detector_element.key 157s Target id: _array_structure_list_axis.id 157s Target id: _axis.offset 157s Target id: _array_structure_list.id 157s Target id: _diffrn_scan.number_of_detectors 157s Target id: _axis.vector[2] 157s Target id: _diffrn_scan_frame.key 157s Target id: _full_frame.frame_id 157s Target id: _full_frame.id 157s All recursive calls will set allow_defaults to False 157s Recursion watch: call stack: ['_diffrn_data_frame.binary_id'] 157s Aliases for _diffrn_data_frame.binary_id: [] 157s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 157s Using _full_frame.id to populate _diffrn_data_frame.key 157s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 157s Source dataname set: {'scan_id', 'id', 'detector_element_key', 'detector_element_id', 'frame_id', 'array_id', 'binary_id'} 157s Target dataname set: {'center_units', 'scan_id', 'details', 'key', 'id', 'center_fast', 'center_slow', 'detector_id', 'detector_element_key', 'detector_element_id', 'array_section_id', 'array_id', 'binary_id'} 157s Projecting through following datanames from full_frame to diffrn_data_frame{'scan_id', 'detector_element_id', 'array_id', 'binary_id'} 157s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 157s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 157s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 157s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 157s Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_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']} 157s Adding _diffrn_data_frame.key, found pre-existing names: [] 157s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 157s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 157s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 157s 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']} 157s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.key'] 157s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 157s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 157s 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.scan_id']} 157s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.scan_id'] 157s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 157s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 159s 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.scan_id', '_diffrn_data_frame.detector_element_id']}. 159s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id'] 159s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 159s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 159s 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.scan_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id']} 159s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id'] 159s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 159s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 159s 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.scan_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id']} 159s Fixing item order for ['_diffrn_data_frame.key'] 159s **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'], '_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']} 159s Set _diffrn_data_frame.binary_id to derived value ['1', '2', '3', '4', '5'] 159s CIF_CORE3.0.06 is a DDLm dictionary 159s Import mode All applied to following frames 159s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 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.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 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.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 159s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 159s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 159s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 159s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 159s Doing full dictionary initialisation 159s Target id: _refln.d_spacing 159s Target id: _cell.reciprocal_angle_beta 159s Found explicit loop category alias: c for cell 159s Target id: _atom_site.site_symmetry_multiplicity 159s Found explicit loop category alias: a for atom_site 159s Target id: _diffrn_reflns.limit_min 159s Found explicit loop category alias: t for diffrn_reflns 159s Target id: _refine_ls.f_calc_precision 159s Target id: _atom_type_scat.hi_ang_fox_coeffs 159s Found explicit loop category alias: t for atom_type_scat 159s Target id: _exptl_crystal.density_diffrn 159s Target id: _cell.reciprocal_angle_alpha 159s Found explicit loop category alias: c for cell 159s Target id: _atom_sites_cartn_transform.mat_12 159s Target id: _space_group_symop.rt 159s Target id: _atom_sites_cartn_transform.mat_31 159s Target id: _diffrn_standard_refln.hkl 159s Found explicit loop category alias: d for diffrn_standard_refln 159s Target id: _refln.b_calc 159s Target id: _reflns.limit_max 159s Found explicit loop category alias: t for reflns 159s Target id: _atom_sites_cartn_transform.vector 159s Target id: _atom_sites_cartn_transform.mat_11 159s Target id: _cell.orthogonal_matrix 159s Found explicit loop category alias: c for cell 159s Target id: _atom_site.tensor_beta 159s Found explicit loop category alias: a for atom_site 159s Target id: _atom_type_scat.cromer_mann_coeffs 159s Found explicit loop category alias: t for atom_type_scat 159s Target id: _atom_site_aniso.matrix_u 159s Found explicit loop category alias: a for atom_site_aniso 159s Target id: _atom_type_scat.dispersion_real 159s Found explicit loop category alias: q for atom_type_scat 159s Target id: _refln.f_squared_meas_su 159s Target id: _refln.b_meas 159s Target id: _diffrn_reflns_transf_matrix.tij 159s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 159s Target id: _display_colour.rgb 159s Found explicit loop category alias: c for display_colour 159s Target id: _atom_site.type_symbol 159s Target id: _refln.form_factor_table 159s Found explicit loop category alias: r for refln 159s Target id: _refine_ls.r_factor_all 159s Target id: _refine_diff.density_rms 159s Target id: _atom_type.key 159s Target id: _model_site.adp_matrix_beta 159s Found explicit loop category alias: m for model_site 159s Set sub_subject to atom_site 159s Set sub_subject to space_group_symop 159s Target id: _atom_sites_cartn_transform.mat_21 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: _cell.reciprocal_vector_b 159s Found explicit loop category alias: c for cell 159s Target id: _cell.convert_uiso_to_uij 159s Found explicit loop category alias: c for cell 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: _refln.f_meas_su 159s Target id: _cell.reciprocal_length_a 159s Target id: _cell.metric_tensor 159s Found explicit loop category alias: c for cell 159s Target id: _model_site.type_symbol 159s Target id: _space_group.crystal_system 159s Target id: _model_site.adp_eigen_system 159s Target id: _diffrn_orient_refln.hkl 159s Found explicit loop category alias: a for diffrn_orient_refln 159s Target id: _atom_site.cartn_xyz 159s Found explicit loop category alias: a for atom_site 159s Target id: _atom_site_aniso.type_symbol 159s Target id: _model_site.cartn_xyz 159s Found explicit loop category alias: m for model_site 159s Target id: _cell.vector_a 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: _refln.phase_calc 159s Target id: _atom_type.number_in_cell 159s Found explicit loop category alias: t for atom_type 159s Target id: _refln.f_complex 159s Found explicit loop category alias: r for refln 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_type_scat 159s Target id: _space_group.multiplicity 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.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 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.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 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 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.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 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.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 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: _space_group_symop.r 159s Target id: _atom_site.fract_xyz 159s Found explicit loop category alias: a for atom_site 159s Target id: _refln.hkl 159s Found explicit loop category alias: r for refln 159s Target id: _cell.reciprocal_length_b 159s Target id: _model_site.fract_xyz 159s Found explicit loop category alias: m for model_site 159s Found category used as item tag: subscribing 159s Set sub_subject to atom_site 159s Target id: _cell.reciprocal_length_c 159s Target id: _cell.reciprocal_orthogonal_matrix 159s Target id: _cell.reciprocal_metric_tensor 159s Found explicit loop category alias: c for cell 159s Target id: _cell.vector_c 159s Target id: _refln.sin_theta_over_lambda 159s Found explicit loop category alias: r for refln 159s Target id: _cell.reciprocal_vector_c 159s Found explicit loop category alias: c for cell 159s Target id: _atom_sites_cartn_transform.mat_23 159s Target id: _space_group_symop.seitz_matrix 159s Target id: _atom_sites_cartn_transform.matrix 159s Target id: _cell.vector_b 159s Target id: _exptl_crystal.colour 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: _atom_type.radius_contact 159s Target id: _refine_diff.density_max 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.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 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.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 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: _diffrn_refln.hkl 159s Found explicit loop category alias: a for diffrn_refln 159s Target id: _cell.atomic_mass 159s Target id: _atom_type_scat.dispersion_imag 159s Found explicit loop category alias: q for atom_type_scat 159s Target id: _atom_sites_cartn_transform.mat_22 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: _reflns_shell.d_res_limits 159s Found explicit loop category alias: s for reflns_shell 159s Target id: _cell.convert_uij_to_betaij 159s Found explicit loop category alias: c for cell 159s Target id: _cell.reciprocal_angle_gamma 159s Found explicit loop category alias: c for cell 159s Target id: _refln.f_squared_calc 159s Target id: _refln.f_squared_meas 159s Target id: _refln.a_calc 159s Target id: _space_group_symop.t 159s Target id: _cell.volume 159s Found explicit loop category alias: c for cell 159s Target id: _atom_sites_fract_transform.matrix 159s Found explicit loop category alias: a for atom_sites_fract_transform 159s Target id: _refine_diff.density_min 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: _atom_sites_cartn_transform.mat_32 159s Target id: _reflns.limit_min 159s Found explicit loop category alias: t for reflns 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.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 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: _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: _exptl_crystal.f_000 159s Target id: _atom_type_scat.dispersion 159s Found explicit loop category alias: s for atom_type_scat 159s Target id: geom_torsion 159s Syntax error at position 1410, line 154071 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 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 File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 159s r = errorfunc(token) 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: _diffrn_reflns.limit_max 159s Found explicit loop category alias: t for diffrn_reflns 159s Target id: _atom_sites_cartn_transform.mat_13 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: _atom_site_aniso.matrix_b 159s Found explicit loop category alias: a for atom_site_aniso 159s Target id: _space_group_symop.id 159s Target id: _refln.f_meas 159s Target id: _cell_measurement_refln.hkl 159s Found explicit loop category alias: c for cell_measurement_refln 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: _exptl_crystal_face.hkl 159s Found explicit loop category alias: f for exptl_crystal_face 159s Target id: _atom_sites_fract_transform.vector 159s Found explicit loop category alias: t for atom_sites_fract_transform 159s Target id: _diffrn_orient_matrix.ubij 159s Found explicit loop category alias: o for diffrn_orient_matrix 159s Target id: _refln.intensity_calc 159s Target id: geom_contact 159s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 159s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 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 __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.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 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.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 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: _atom_sites_cartn_transform.mat_33 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 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 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 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 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 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 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 '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 159s 159s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 159s def Symop (n,t,ciffile): 159s d = drel_runtime.drel_add(t,5) 159s 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])) 159s 159s 159s return Symop 159s 159s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 159s def SymKey (s,ciffile): 159s if s=='.': 159s n = 1 159s 159s else: 159s n = int( s[0]) 159s 159s SymKey = n 159s 159s 159s return SymKey 159s 159s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 159s def Closest (v,w,ciffile): 159s d = numpy.subtract(v,w) 159s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 159s 159s Closest = list( [drel_runtime.drel_add(v,t),t]) 159s 159s 159s return Closest 159s 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 '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 _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 159s _chemical_formula.weight: is_value False provide_value False value '132.07' 159s _cell.length_a: is_value False provide_value False value '11.520(12)' 159s _cell.length_b: is_value False provide_value False value '11.210(11)' 159s _cell.length_c: is_value False provide_value False value '4.920(5)' 159s _cell.angle_alpha: is_value False provide_value False value '90.00000' 159s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 159s _cell.angle_gamma: is_value False provide_value False value '90.00000' 159s _cell.volume: is_value False provide_value False value '635.3' 159s _cell.formula_units_z: is_value False provide_value False value '4' 159s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 159s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 159s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 159s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 159s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 160s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 160s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 160s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 160s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 160s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 160s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 160s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 160s _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'] 160s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 160s _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)'] 160s _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)'] 160s _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)'] 160s _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)'] 160s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 160s _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'] 160s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 160s _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)'] 160s _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)'] 160s _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)'] 160s _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)'] 160s _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)'] 160s _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)'] 160s _model_site.adp_eigen_system: is_value False provide_value False value ['?', '?'] 160s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 160s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 160s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 160s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 160s 160s _chemical_formula.sum 'C7 H6 O3' 160s _chemical_formula.weight 132.07 160s _symmetry.cell_setting monoclinic 160s _symmetry.space_group_name_H_M P_1_21/a_1 160s _symmetry_space_group_name_Hall -p_2yab 160s loop_ 160s _symmetry_equiv.pos_as_xyz 160s '+x,+y,+z' 160s '1/2-x,1/2+y,-z' 160s '-x,-y,-z' 160s '1/2+x,1/2-y,+z' 160s _cell.length_a 11.520(12) 160s _cell.length_b 11.210(11) 160s _cell.length_c 4.920(5) 160s _cell.angle_alpha 90.00000 160s _cell.angle_beta 90.8331(5) 160s _cell.angle_gamma 90.00000 160s _cell.volume 635.3 160s _cell.formula_units_Z 4 160s _exptl_crystal.density_diffrn 1.444 160s _exptl_crystal.density_meas 1.234 160s _diffrn_radiation.type 'Cu K\a' 160s loop_ 160s _diffrn_radiation_wavelength.id 160s _diffrn_radiation_wavelength.value 160s lambda1 1.5418 160s loop_ 160s _atom_type.symbol 160s _atom_type.oxidation_number 160s _atom_type.atomic_mass 160s _atom_type.number_in_cell 160s O 0 15.999 12 160s C 0 12.011 28 160s H 0 1.008 24 160s loop_ 160s _atom_type_scat.symbol 160s _atom_type_scat.dispersion_real 160s _atom_type_scat.dispersion_imag 160s _atom_type_scat.source 160s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 160s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 160s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 160s loop_ 160s _atom_site.label 160s _atom_site.fract_x 160s _atom_site.fract_y 160s _atom_site.fract_z 160s _atom_site.U_iso_or_equiv 160s _atom_site.adp_type 160s _atom_site.occupancy 160s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 160s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 160s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 160s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 160s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 160s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 160s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 160s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 160s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 160s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 160s loop_ 160s _atom_site_aniso.label 160s _atom_site_aniso.U_11 160s _atom_site_aniso.U_22 160s _atom_site_aniso.U_33 160s _atom_site_aniso.U_12 160s _atom_site_aniso.U_13 160s _atom_site_aniso.U_23 160s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 160s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 160s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 160s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 160s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 160s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 160s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 160s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 160s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 160s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 160s loop_ 160s _model_site.id 160s _model_site.adp_eigen_system 160s [o1 1_555] ? 160s [o2 1_555] ? 160s loop_ 160s _refln.index_h 160s _refln.index_k 160s _refln.index_l 160s _refln.F_meas 160s _refln.F_calc_xtal 160s 0 0 3 26.557 23.993 160s 0 1 1 33.109 32.058 160s 1 1 1 9.008 6.604 160s CIF_CORE3.0.06 is a DDLm dictionary 160s Import mode All applied to following frames 161s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 161s TEMPL_ATTR1.4.08 is a DDLm dictionary 161s Import mode All applied to following frames 161s [] 161s Loopable cats:[] 161s Expansion list:{} 161s Expansion cat/obj values: {} 161s Keys for categories{} 161s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 161s COM_VAL1.4.05 is a DDLm dictionary 161s Import mode All applied to following frames 161s [] 161s Loopable cats:[] 161s Expansion list:{} 161s Expansion cat/obj values: {} 161s Keys for categories{} 161s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 161s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 161s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 161s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 161s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 161s Doing full dictionary initialisation 161s Target id: _refln.d_spacing 161s Target id: _cell.reciprocal_angle_beta 161s Found explicit loop category alias: c for cell 161s Target id: _atom_site.site_symmetry_multiplicity 161s Found explicit loop category alias: a for atom_site 161s Target id: _diffrn_reflns.limit_min 161s Found explicit loop category alias: t for diffrn_reflns 161s Target id: _refine_ls.f_calc_precision 161s Target id: _atom_type_scat.hi_ang_fox_coeffs 161s Found explicit loop category alias: t for atom_type_scat 161s Target id: _exptl_crystal.density_diffrn 161s Target id: _cell.reciprocal_angle_alpha 161s Found explicit loop category alias: c for cell 161s Target id: _atom_sites_cartn_transform.mat_12 161s Target id: _space_group_symop.rt 161s Target id: _atom_sites_cartn_transform.mat_31 161s Target id: _diffrn_standard_refln.hkl 161s Found explicit loop category alias: d for diffrn_standard_refln 161s Target id: _refln.b_calc 161s Target id: _reflns.limit_max 161s Found explicit loop category alias: t for reflns 161s Target id: _atom_sites_cartn_transform.vector 161s Target id: _atom_sites_cartn_transform.mat_11 161s Target id: _cell.orthogonal_matrix 161s Found explicit loop category alias: c for cell 161s Target id: _atom_site.tensor_beta 161s Found explicit loop category alias: a for atom_site 161s Target id: _atom_type_scat.cromer_mann_coeffs 161s Found explicit loop category alias: t for atom_type_scat 161s Target id: _atom_site_aniso.matrix_u 161s Found explicit loop category alias: a for atom_site_aniso 161s Target id: _atom_type_scat.dispersion_real 161s Found explicit loop category alias: q for atom_type_scat 161s Target id: _refln.f_squared_meas_su 161s Target id: _refln.b_meas 161s Target id: _diffrn_reflns_transf_matrix.tij 161s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 161s Target id: _display_colour.rgb 161s Found explicit loop category alias: c for display_colour 161s Target id: _atom_site.type_symbol 161s Target id: _refln.form_factor_table 161s Found explicit loop category alias: r for refln 161s Target id: _refine_ls.r_factor_all 161s Target id: _refine_diff.density_rms 161s Target id: _atom_type.key 161s Target id: _model_site.adp_matrix_beta 161s Found explicit loop category alias: m for model_site 161s Set sub_subject to atom_site 161s Set sub_subject to space_group_symop 161s Target id: _atom_sites_cartn_transform.mat_21 161s Target id: _model_site.radius_bond 161s Found explicit loop category alias: m for model_site 161s Found category used as item tag: subscribing 161s Set sub_subject to atom_type 161s Target id: _cell.reciprocal_vector_b 161s Found explicit loop category alias: c for cell 161s Target id: _cell.convert_uiso_to_uij 161s Found explicit loop category alias: c for cell 161s Target id: _geom_angle.value 161s Found explicit loop category alias: a for geom_angle 161s Found category used as item tag: subscribing 161s Set sub_subject to atom_site 161s Target id: _refln.f_meas_su 161s Target id: _cell.reciprocal_length_a 161s Target id: _cell.metric_tensor 161s Found explicit loop category alias: c for cell 161s Target id: _model_site.type_symbol 161s Target id: _space_group.crystal_system 161s Target id: _model_site.adp_eigen_system 161s Target id: _diffrn_orient_refln.hkl 161s Found explicit loop category alias: a for diffrn_orient_refln 161s Target id: _atom_site.cartn_xyz 161s Found explicit loop category alias: a for atom_site 161s Target id: _atom_site_aniso.type_symbol 161s Target id: _model_site.cartn_xyz 161s Found explicit loop category alias: m for model_site 161s Target id: _cell.vector_a 161s Target id: _geom_hbond.angle_dha 161s Found explicit loop category alias: a for geom_hbond 161s Found category used as item tag: subscribing 161s Set sub_subject to atom_site 161s Target id: _refln.phase_calc 161s Target id: _atom_type.number_in_cell 161s Found explicit loop category alias: t for atom_type 161s Target id: _refln.f_complex 161s Found explicit loop category alias: r for refln 161s Found category used as item tag: subscribing 161s Set sub_subject to atom_type_scat 161s Target id: _space_group.multiplicity 161s Target id: model_site 161s Found category used as item tag: subscribing 161s Set sub_subject to atom_type 161s Found category used as item tag: subscribing 161s Set sub_subject to atom_type 161s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 161s atomlist = list() 161s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 161s print('names in cat = %s' % repr(__pyallitems)) 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('names in cat -> %s' % repr(__pycitems)) 161s if len(__pycitems)==0: 161s __pydummy = ciffile['_atom_site.label'] 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('After category creation, names in cat ->' + repr(__pycitems)) 161s 161s __loop_range1 = range(len(ciffile[__pycitems[0]])) 161s for __pi1 in __loop_range1: 161s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 161s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 161s 161s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 161s 161s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 161s 161s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 161s 161s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 161s 161s 161s molelist = list() 161s dmin = ciffile['_geom.bond_distance_min'] 161s m = 0 161s n = 0 161s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 161s if m1!=0: 161s continue 161s 161s m = drel_runtime.aug_add(m,1) 161s 161s n = drel_runtime.aug_add(n,1) 161s 161s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 161s 161s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 161s 161s while True: 161s connect = "no" 161s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 161s if m2!=m: 161s continue 161s 161s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 161s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 161s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 161s print('names in cat = %s' % repr(__pyallitems)) 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('names in cat -> %s' % repr(__pycitems)) 161s if len(__pycitems)==0: 161s __pydummy = ciffile['_space_group_symop.id'] 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('After category creation, names in cat ->' + repr(__pycitems)) 161s 161s __loop_range2 = range(len(ciffile[__pycitems[0]])) 161s for ns in __loop_range2: 161s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 161s bxyz,tran = Closest( axyz,a2,ciffile) 161s 161s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 161s 161s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 161s 161s if d>dmin and d %s' % repr(__pycitems)) 161s if len(__pycitems)==0: 161s __pydummy = ciffile['_model_site.label'] 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('After category creation, names in cat ->' + repr(__pycitems)) 161s 161s __loop_range1 = range(len(ciffile[__pycitems[0]])) 161s for i in __loop_range1: 161s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 161s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 161s print('names in cat = %s' % repr(__pyallitems)) 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('names in cat -> %s' % repr(__pycitems)) 161s if len(__pycitems)==0: 161s __pydummy = ciffile['_model_site.label'] 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('After category creation, names in cat ->' + repr(__pycitems)) 161s 161s __loop_range2 = range(len(ciffile[__pycitems[0]])) 161s for j in __loop_range2: 161s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 161s continue 161s 161s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 161s 161s d1 = numpy.linalg.norm( v1) 161s 161s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 161s continue 161s 161s 161s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 161s 161s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 161s print('names in cat = %s' % repr(__pyallitems)) 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('names in cat -> %s' % repr(__pycitems)) 161s if len(__pycitems)==0: 161s __pydummy = ciffile['_model_site.label'] 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('After category creation, names in cat ->' + repr(__pycitems)) 161s 161s __loop_range3 = range(len(ciffile[__pycitems[0]])) 161s __loop_range3 = [a for a in __loop_range3 if a > j] 161s for k in __loop_range3: 161s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 161s continue 161s 161s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 161s 161s d2 = numpy.linalg.norm( v2) 161s 161s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 161s continue 161s 161s 161s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 161s 161s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 161s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 161s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 161s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 161s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 161s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 161s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 161s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 161s 161s 161s 161s 161s 161s 161s 161s 161s Target id: _space_group_symop.r 161s Target id: _atom_site.fract_xyz 161s Found explicit loop category alias: a for atom_site 161s Target id: _refln.hkl 161s Found explicit loop category alias: r for refln 161s Target id: _cell.reciprocal_length_b 161s Target id: _model_site.fract_xyz 161s Found explicit loop category alias: m for model_site 161s Found category used as item tag: subscribing 161s Set sub_subject to atom_site 161s Target id: _cell.reciprocal_length_c 161s Target id: _cell.reciprocal_orthogonal_matrix 161s Target id: _cell.reciprocal_metric_tensor 161s Found explicit loop category alias: c for cell 161s Target id: _cell.vector_c 161s Target id: _refln.sin_theta_over_lambda 161s Found explicit loop category alias: r for refln 161s Target id: _cell.reciprocal_vector_c 161s Found explicit loop category alias: c for cell 161s Target id: _atom_sites_cartn_transform.mat_23 161s Target id: _space_group_symop.seitz_matrix 161s Target id: _atom_sites_cartn_transform.matrix 161s Target id: _cell.vector_b 161s Target id: _exptl_crystal.colour 161s Target id: _geom_hbond.distance_da 161s Found explicit loop category alias: g for geom_hbond 161s Found category used as item tag: subscribing 161s Set sub_subject to atom_site 161s Found category used as item tag: subscribing 161s Set sub_subject to atom_site 161s Target id: _atom_type.radius_contact 161s Target id: _refine_diff.density_max 161s Target id: geom_bond 161s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 161s dmin = ciffile['_geom.bond_distance_min'] 161s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 161s print('names in cat = %s' % repr(__pyallitems)) 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('names in cat -> %s' % repr(__pycitems)) 161s if len(__pycitems)==0: 161s __pydummy = ciffile['_model_site.label'] 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('After category creation, names in cat ->' + repr(__pycitems)) 161s 161s __loop_range1 = range(len(ciffile[__pycitems[0]])) 161s for i in __loop_range1: 161s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 161s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 161s print('names in cat = %s' % repr(__pyallitems)) 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('names in cat -> %s' % repr(__pycitems)) 161s if len(__pycitems)==0: 161s __pydummy = ciffile['_model_site.label'] 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('After category creation, names in cat ->' + repr(__pycitems)) 161s 161s __loop_range2 = range(len(ciffile[__pycitems[0]])) 161s for j in __loop_range2: 161s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 161s continue 161s 161s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 161s 161s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 161s continue 161s 161s 161s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 161s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 161s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 161s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 161s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 161s 161s 161s 161s 161s 161s 161s Target id: _diffrn_refln.hkl 161s Found explicit loop category alias: a for diffrn_refln 161s Target id: _cell.atomic_mass 161s Target id: _atom_type_scat.dispersion_imag 161s Found explicit loop category alias: q for atom_type_scat 161s Target id: _atom_sites_cartn_transform.mat_22 161s Target id: _geom_hbond.distance_ha 161s Found explicit loop category alias: g for geom_hbond 161s Found category used as item tag: subscribing 161s Set sub_subject to atom_site 161s Found category used as item tag: subscribing 161s Set sub_subject to atom_site 161s Target id: _reflns_shell.d_res_limits 161s Found explicit loop category alias: s for reflns_shell 161s Target id: _cell.convert_uij_to_betaij 161s Found explicit loop category alias: c for cell 161s Target id: _cell.reciprocal_angle_gamma 161s Found explicit loop category alias: c for cell 161s Target id: _refln.f_squared_calc 161s Target id: _refln.f_squared_meas 161s Target id: _refln.a_calc 161s Target id: _space_group_symop.t 161s Target id: _cell.volume 161s Found explicit loop category alias: c for cell 161s Target id: _atom_sites_fract_transform.matrix 161s Found explicit loop category alias: a for atom_sites_fract_transform 161s Target id: _refine_diff.density_min 161s Target id: _model_site.radius_contact 161s Found explicit loop category alias: m for model_site 161s Found category used as item tag: subscribing 161s Set sub_subject to atom_type 161s Target id: _atom_sites_cartn_transform.mat_32 161s Target id: _reflns.limit_min 161s Found explicit loop category alias: t for reflns 161s Target id: atom_type 161s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 161s typelist = list() 161s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 161s print('names in cat = %s' % repr(__pyallitems)) 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('names in cat -> %s' % repr(__pycitems)) 161s if len(__pycitems)==0: 161s __pydummy = ciffile['_atom_site.label'] 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('After category creation, names in cat ->' + repr(__pycitems)) 161s 161s __loop_range1 = range(len(ciffile[__pycitems[0]])) 161s for __pi1 in __loop_range1: 161s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 161s if type not in typelist: 161s typelist = drel_runtime.aug_append(typelist,type) 161s 161s 161s 161s for type in copy(typelist): 161s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 161s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 161s 161s 161s 161s Target id: _geom_contact.distance 161s Found explicit loop category alias: c for geom_contact 161s Found category used as item tag: subscribing 161s Set sub_subject to atom_site 161s Target id: _exptl_crystal.f_000 161s Target id: _atom_type_scat.dispersion 161s Found explicit loop category alias: s for atom_type_scat 161s Target id: geom_torsion 161s Syntax error at position 1410, line 160125 token =, value = 161s Surrounding text: .atom_site_label_1 = m1.label 161s .atom_site_label_2 *= m2.label 161s .atom_site_label_3 = m3.label 161s 161s Syntax error in method for geom_torsion; leaving as is 161s ("", 'SyntaxError()') 161s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 161s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 161s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 161s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 161s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 161s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 161s tok = call_errorfunc(self.errorfunc, errtoken, self) 161s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 161s r = errorfunc(token) 161s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 161s raise SyntaxError 161s None 161s Target id: _diffrn_reflns.limit_max 161s Found explicit loop category alias: t for diffrn_reflns 161s Target id: _atom_sites_cartn_transform.mat_13 161s Target id: _geom_bond.distance 161s Found explicit loop category alias: b for geom_bond 161s Found category used as item tag: subscribing 161s Set sub_subject to atom_site 161s Target id: _atom_site_aniso.matrix_b 161s Found explicit loop category alias: a for atom_site_aniso 161s Target id: _space_group_symop.id 161s Target id: _refln.f_meas 161s Target id: _cell_measurement_refln.hkl 161s Found explicit loop category alias: c for cell_measurement_refln 161s Target id: _geom_hbond.distance_dh 161s Found explicit loop category alias: g for geom_hbond 161s Found category used as item tag: subscribing 161s Set sub_subject to atom_site 161s Found category used as item tag: subscribing 161s Set sub_subject to atom_site 161s Target id: _exptl_crystal_face.hkl 161s Found explicit loop category alias: f for exptl_crystal_face 161s Target id: _atom_sites_fract_transform.vector 161s Found explicit loop category alias: t for atom_sites_fract_transform 161s Target id: _diffrn_orient_matrix.ubij 161s Found explicit loop category alias: o for diffrn_orient_matrix 161s Target id: _refln.intensity_calc 161s Target id: geom_contact 161s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 161s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 161s print('names in cat = %s' % repr(__pyallitems)) 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('names in cat -> %s' % repr(__pycitems)) 161s if len(__pycitems)==0: 161s __pydummy = ciffile['_model_site.label'] 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('After category creation, names in cat ->' + repr(__pycitems)) 161s 161s __loop_range1 = range(len(ciffile[__pycitems[0]])) 161s for __pi1 in __loop_range1: 161s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 161s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 161s 161s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 161s print('names in cat = %s' % repr(__pyallitems)) 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('names in cat -> %s' % repr(__pycitems)) 161s if len(__pycitems)==0: 161s __pydummy = ciffile['_model_site.label'] 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('After category creation, names in cat ->' + repr(__pycitems)) 161s 161s __loop_range2 = range(len(ciffile[__pycitems[0]])) 161s for __pi2 in __loop_range2: 161s if ciffile["_model_site.symop"][__pi2]!='1_555': 161s continue 161s 161s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 161s 161s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 161s 161s label = ciffile["_model_site.label"][__pi2] 161s 161s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 161s print('names in cat = %s' % repr(__pyallitems)) 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('names in cat -> %s' % repr(__pycitems)) 161s if len(__pycitems)==0: 161s __pydummy = ciffile['_space_group_symop.id'] 161s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 161s print('After category creation, names in cat ->' + repr(__pycitems)) 161s 161s __loop_range3 = range(len(ciffile[__pycitems[0]])) 161s for ns in __loop_range3: 161s 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]) 161s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 161s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 161s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 161s tran = list( StarList([i,j,k])) 161s bxyz = drel_runtime.drel_add(axyz,tran) 161s 161s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 161s 161s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 161s 161s if dradc: 161s continue 161s 161s 161s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 161s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 161s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 161s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 161s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 161s 161s 161s 161s 161s 161s 161s 161s 161s 161s 161s 162s 162s Target id: _atom_sites_cartn_transform.mat_33 162s 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 }"] 162s 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 }'] 162s 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 }"] 162s 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 }"] 162s 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 }'] 162s 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 }'] 162s 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 }"] 162s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 162s def SymLat (s,ciffile): 162s if s[0]==' ': 162s v = StarList([5,5,5]) 162s 162s else: 162s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 162s 162s SymLat = numpy.subtract(v,5) 162s 162s 162s return SymLat 162s 162s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 162s def SeitzFromJones (j,ciffile): 162s joneschrs = "123456xyz/,+- " 162s 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') 162s 162s axis = 0 162s 162s sign = 1 162s 162s inum = 0 162s 162s for i in range(0,numpy.subtract(len( j),1)+1,1): 162s c = j[i] 162s if c not in joneschrs: 162s print( 'illegal char in symmetry xyz') 162s 162s 162s if c==' ': 162s continue 162s 162s 162s if c==',': 162s axis = drel_runtime.aug_add(axis,1) 162s inum = 0 162s 162s sign = 1 162s 162s 162s elif c=='+': 162s sign = drel_runtime.drel_dot(+1,1) 162s 162s elif c=='-': 162s sign = drel_runtime.drel_dot(-1,1) 162s 162s elif c=='x': 162s s[axis,0] = sign 162s 162s elif c=='y': 162s s[axis,1] = sign 162s 162s elif c=='z': 162s s[axis,2] = sign 162s 162s else: 162s if inum==0: 162s m = int( c) 162s 162s if inum==1 and c!='/': 162s print( 'illegal num in symmetry xyz') 162s 162s 162s if inum==2: 162s n = int( c) 162s if n==5: 162s print( 'illegal translation in symmetry xyz') 162s 162s 162s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 162s 162s sign = 1 162s 162s 162s 162s inum = drel_runtime.aug_add(inum,1) 162s 162s 162s 162s 162s 162s SeitzFromJones = s 162s 162s 162s return SeitzFromJones 162s 162s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 162s def Symop (n,t,ciffile): 162s d = drel_runtime.drel_add(t,5) 162s 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])) 162s 162s 162s return Symop 162s 162s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 162s def SymKey (s,ciffile): 162s if s=='.': 162s n = 1 162s 162s else: 162s n = int( s[0]) 162s 162s SymKey = n 162s 162s 162s return SymKey 162s 162s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 162s def Closest (v,w,ciffile): 162s d = numpy.subtract(v,w) 162s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 162s 162s Closest = list( [drel_runtime.drel_add(v,t),t]) 162s 162s 162s return Closest 162s 162s Set sub_subject to space_group_symop 162s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 162s def SymEquiv (c,x,ciffile): 162s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 162s 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)) 162s 162s 162s return SymEquiv 162s 162s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 162s def AtomType (s,ciffile): 162s m = len( s) 162s n = 1 162s 162s if m>1 and s[1] not in '0123456789': 162s n = 2 162s 162s 162s if m>2 and s[2] in '+-': 162s n = 3 162s 162s 162s if m>3 and s[3] in '+-': 162s n = 4 162s 162s 162s AtomType = s[0:n] 162s 162s 162s return AtomType 162s 162s demo_dic0.1.1 is a DDLm dictionary 162s Import mode All applied to following frames 162s [] 162s Loopable cats:['diffrn_radiation', 'diffrn_refln', 'diffrn_scan_axis', 'diffrn_radiation_wavelength', 'axis', 'diffrn_scan_frame_axis', 'diffrn_detector_monolithic_element', 'array_intensities', 'diffrn_data_frame', 'diffrn_detector', 'array_structure_list_axis', 'array_structure_list', 'diffrn_detector_element', 'scan_array_data', 'detector_axis', 'array_element_size', 'simple_array_axis', 'diffrn_scan_simple_frames', 'diffrn_detector_axis', 'array_data', 'diffrn_scan_frame', 'simple_data_axis', 'diffrn_scan_frame_monitor', 'diffrn_measurement_axis', 'full_frame', 'diffrn_detector_monolithic', 'array_structure', 'diffrn_scan', 'array_structure_list_section', 'diffrn_measurement', 'goniometer_axis', 'diffrn_scan_simple'] 162s Expansion list:{} 162s Expansion cat/obj values: {} 162s Keys for categories{'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'detector_axis': [['_detector_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']]} 162s Doing full dictionary initialisation 162s Target id: _diffrn_data_frame.key 162s Found explicit loop category alias: ddf for diffrn_data_frame 162s Target id: _axis.vector 162s Target id: _diffrn_data_frame.detector_element_key 162s Target id: _simple_array_axis.offset_convention2 162s Found explicit loop category alias: saa for simple_array_axis 162s Target id: _axis.vector[1] 162s Target id: _diffrn_detector.number_of_elements 162s Found explicit loop category alias: dd for diffrn_detector 162s Target id: scan_array_data 162s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 162s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 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['_'] 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 __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 162s 162s 162s 162s Target id: _axis.vector[3] 162s Target id: simple_array_axis 162s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 162s seen_sets = list() 162s seen_axes = list() 162s coupled_sets = list() 162s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 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['_array_structure_list_axis.axis_set_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_range1 = range(len(ciffile[__pycitems[0]])) 162s for __pi1 in __loop_range1: 162s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 162s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 162s 162s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 162s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 162s 162s else: 162s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 162s 162s 162s 162s coupled_axes = list() 162s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 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['_array_structure_list_axis.axis_set_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 __pi2 in __loop_range2: 162s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 162s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 162s 162s 162s __pyallitems = {'_axis.vector', '_axis.type', '_axis.vector_convention2', '_axis.offset_convention2', '_axis.vector[3]', '_axis.offset[2]', '_axis.key', '_axis.offset[1]', '_axis.rotation_axis', '_axis.depends_on', '_axis.equipment_component', '_axis.vector[1]', '_axis.rotation', '_axis.equipment', '_axis.offset', '_axis.system', '_axis.offset[3]', '_axis.id', '_axis.vector[2]'} 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['_axis.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 __pi2 in __loop_range2: 162s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 162s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 162s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 162s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 162s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 162s 162s 162s 162s 162s Target id: diffrn_scan_simple_frames 162s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 162s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 162s for __pi1 in __loop_range1: 162s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 162s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 162s __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)]]}) 162s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 162s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 162s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 162s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 162s __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))])]}) 162s 162s 162s 162s 162s Target id: _diffrn_scan.frame_id_start 162s Found explicit loop category alias: ds for diffrn_scan 162s Target id: _diffrn_scan.number_of_scanned_axes 162s Found explicit loop category alias: ds for diffrn_scan 162s Target id: _axis.vector_convention2 162s Target id: _diffrn_scan_axis.key 162s Target id: array_data 162s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 162s __pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.element_id'} 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['_diffrn_scan_simple_frames.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 __pi2 in __loop_range2: 162s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 162s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 162s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 162s 162s 162s 162s 162s Target id: _diffrn_scan_simple_frames.id 162s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 162s Target id: _axis.key 162s Target id: diffrn_scan_frame 162s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 162s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 162s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 162s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 162s 162s 162s 162s Target id: simple_data_axis 162s Set sub_subject to diffrn_scan 162s Set sub_subject to full_frame 162s Set sub_subject to diffrn_scan_simple 162s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 162s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 162s for __pi1 in __loop_range1: 162s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 162s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 162s 162s frame_key = StarList([scan_id,one_frame_id]) 162s 162s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 162s 162s maxprec = 0 162s 162s __pyallitems = {'_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.array_id', '_array_structure_list.axis_set_id'} 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['_array_structure_list.array_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 __pi2 in __loop_range2: 162s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 162s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 162s precedence = ciffile["_array_structure_list.precedence"][__pi2] 162s 162s maxprec = max( StarList([maxprec,precedence])) 162s 162s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 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['_array_structure_list_axis.axis_set_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 __pi3 in __loop_range3: 162s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 162s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 162s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 162s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 162s 162s 162s 162s 162s 162s 162s 162s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 162s __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')]}) 162s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 162s 162s 162s 162s 162s Target id: _full_frame.scan_id 162s Target id: _simple_array_axis.vector_convention2 162s Found explicit loop category alias: saa for simple_array_axis 162s Target id: _scan_array_data.array_data 162s Found explicit loop category alias: sad for scan_array_data 162s Set sub_subject to diffrn_scan 162s Set sub_subject to diffrn_scan_frame 162s Set sub_subject to full_frame 162s Set sub_subject to array_data 162s Target id: _diffrn_scan_simple.axis_id 162s Found explicit loop category alias: dss for diffrn_scan_simple 162s Target id: _axis.offset_convention2 162s Target id: _diffrn_detector_monolithic_element.key 162s Target id: _diffrn_detector_element.key 162s Target id: _array_structure_list_axis.id 162s Target id: _axis.offset 162s Target id: _array_structure_list.id 162s Target id: _diffrn_scan.number_of_detectors 162s Target id: _axis.vector[2] 162s Target id: _diffrn_scan_frame.key 162s Target id: _full_frame.frame_id 162s Target id: _full_frame.id 162s All recursive calls will set allow_defaults to False 162s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key'] 162s Aliases for _diffrn_detector_monolithic_element.key: [] 162s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 162s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 162s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 162s Aliases for _diffrn_detector_monolithic.id: [] 162s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 162s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 162s Aliases for _diffrn_detector.number_of_elements: [] 162s Executing function for _diffrn_detector.number_of_elements: 162s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 162s Function passed variables 'adscq210-sn457' 162s names in cat = {'_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.reference_center_fast'} 162s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 162s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 162s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 162s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.type'] 162s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 162s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 162s Turning [1] into string 162s 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']} 162s Set _diffrn_detector.number_of_elements to derived value [1] 162s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 162s Source dataname set: {'number_of_axes', 'description', 'id', 'make', 'diffrn_id', 'layer_thickness', 'number_of_elements', 'gain_setting'} 162s Target dataname set: {'id'} 162s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 162s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 162s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 162s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 162s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 162s 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']} 162s Fixing item order for ['_diffrn_detector_monolithic.id'] 162s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 162s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 162s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 162s Aliases for _diffrn_detector_element.key: [] 162s Executing function for _diffrn_detector_element.key: 162s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 162s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 162s Function passed variables 'element1' 'adscq210-sn457' 162s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 162s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 162s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 162s 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']} 162s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 162s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 162s Source dataname set: {'reference_center_slow', 'key', 'id', 'reference_center_fast', 'detector_id', 'reference_center_units'} 162s Target dataname set: {'key', 'id', 'detector_id'} 162s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 162s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 162s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 162s Source dataname set: {'id'} 162s Target dataname set: {'key', 'id', 'detector_id'} 162s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 162s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 162s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 162s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 162s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 162s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 162s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 162s 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']} 162s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 162s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 162s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 163s 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']}. 163s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.key'] 163s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 163s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 163s 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']} 163s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 163s **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']} 163s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 163s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 163s p,q = ['ADSCQ210-SN457'] 163s [['element1', 'adscq210-sn457']] 163s CIF_CORE3.0.06 is a DDLm dictionary 163s Import mode All applied to following frames 163s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 163s TEMPL_ATTR1.4.08 is a DDLm dictionary 163s Import mode All applied to following frames 163s [] 163s Loopable cats:[] 163s Expansion list:{} 163s Expansion cat/obj values: {} 163s Keys for categories{} 163s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 163s COM_VAL1.4.05 is a DDLm dictionary 163s Import mode All applied to following frames 163s [] 163s Loopable cats:[] 163s Expansion list:{} 163s Expansion cat/obj values: {} 163s Keys for categories{} 163s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 163s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 163s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 163s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 163s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 163s Doing full dictionary initialisation 163s Target id: _refln.d_spacing 163s Target id: _cell.reciprocal_angle_beta 163s Found explicit loop category alias: c for cell 163s Target id: _atom_site.site_symmetry_multiplicity 163s Found explicit loop category alias: a for atom_site 163s Target id: _diffrn_reflns.limit_min 163s Found explicit loop category alias: t for diffrn_reflns 163s Target id: _refine_ls.f_calc_precision 163s Target id: _atom_type_scat.hi_ang_fox_coeffs 163s Found explicit loop category alias: t for atom_type_scat 163s Target id: _exptl_crystal.density_diffrn 163s Target id: _cell.reciprocal_angle_alpha 163s Found explicit loop category alias: c for cell 163s Target id: _atom_sites_cartn_transform.mat_12 163s Target id: _space_group_symop.rt 163s Target id: _atom_sites_cartn_transform.mat_31 163s Target id: _diffrn_standard_refln.hkl 163s Found explicit loop category alias: d for diffrn_standard_refln 163s Target id: _refln.b_calc 163s Target id: _reflns.limit_max 163s Found explicit loop category alias: t for reflns 163s Target id: _atom_sites_cartn_transform.vector 163s Target id: _atom_sites_cartn_transform.mat_11 163s Target id: _cell.orthogonal_matrix 163s Found explicit loop category alias: c for cell 163s Target id: _atom_site.tensor_beta 163s Found explicit loop category alias: a for atom_site 163s Target id: _atom_type_scat.cromer_mann_coeffs 163s Found explicit loop category alias: t for atom_type_scat 163s Target id: _atom_site_aniso.matrix_u 163s Found explicit loop category alias: a for atom_site_aniso 163s Target id: _atom_type_scat.dispersion_real 163s Found explicit loop category alias: q for atom_type_scat 163s Target id: _refln.f_squared_meas_su 163s Target id: _refln.b_meas 163s Target id: _diffrn_reflns_transf_matrix.tij 163s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 163s Target id: _display_colour.rgb 163s Found explicit loop category alias: c for display_colour 163s Target id: _atom_site.type_symbol 163s Target id: _refln.form_factor_table 163s Found explicit loop category alias: r for refln 163s Target id: _refine_ls.r_factor_all 163s Target id: _refine_diff.density_rms 163s Target id: _atom_type.key 163s Target id: _model_site.adp_matrix_beta 163s Found explicit loop category alias: m for model_site 163s Set sub_subject to atom_site 163s Set sub_subject to space_group_symop 163s Target id: _atom_sites_cartn_transform.mat_21 163s Target id: _model_site.radius_bond 163s Found explicit loop category alias: m for model_site 163s Found category used as item tag: subscribing 163s Set sub_subject to atom_type 163s Target id: _cell.reciprocal_vector_b 163s Found explicit loop category alias: c for cell 163s Target id: _cell.convert_uiso_to_uij 163s Found explicit loop category alias: c for cell 163s Target id: _geom_angle.value 163s Found explicit loop category alias: a for geom_angle 163s Found category used as item tag: subscribing 163s Set sub_subject to atom_site 163s Target id: _refln.f_meas_su 163s Target id: _cell.reciprocal_length_a 163s Target id: _cell.metric_tensor 163s Found explicit loop category alias: c for cell 163s Target id: _model_site.type_symbol 163s Target id: _space_group.crystal_system 163s Target id: _model_site.adp_eigen_system 163s Target id: _diffrn_orient_refln.hkl 163s Found explicit loop category alias: a for diffrn_orient_refln 163s Target id: _atom_site.cartn_xyz 163s Found explicit loop category alias: a for atom_site 163s Target id: _atom_site_aniso.type_symbol 163s Target id: _model_site.cartn_xyz 163s Found explicit loop category alias: m for model_site 163s Target id: _cell.vector_a 163s Target id: _geom_hbond.angle_dha 163s Found explicit loop category alias: a for geom_hbond 163s Found category used as item tag: subscribing 163s Set sub_subject to atom_site 163s Target id: _refln.phase_calc 163s Target id: _atom_type.number_in_cell 163s Found explicit loop category alias: t for atom_type 163s Target id: _refln.f_complex 163s Found explicit loop category alias: r for refln 163s Found category used as item tag: subscribing 163s Set sub_subject to atom_type_scat 163s Target id: _space_group.multiplicity 163s Target id: model_site 163s Found category used as item tag: subscribing 163s Set sub_subject to atom_type 163s Found category used as item tag: subscribing 163s Set sub_subject to atom_type 163s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 163s atomlist = list() 163s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 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['_atom_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 __pi1 in __loop_range1: 163s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 163s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 163s 163s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 163s 163s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 163s 163s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 163s 163s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 163s 163s 163s molelist = list() 163s dmin = ciffile['_geom.bond_distance_min'] 163s m = 0 163s n = 0 163s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 163s if m1!=0: 163s continue 163s 163s m = drel_runtime.aug_add(m,1) 163s 163s n = drel_runtime.aug_add(n,1) 163s 163s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 163s 163s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 163s 163s while True: 163s connect = "no" 163s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 163s if m2!=m: 163s continue 163s 163s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 163s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 163s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 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['_space_group_symop.id'] 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 ns in __loop_range2: 163s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 163s bxyz,tran = Closest( axyz,a2,ciffile) 163s 163s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 163s 163s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 163s 163s if d>dmin and d %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 rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 163s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 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 v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 163s 163s d1 = numpy.linalg.norm( v1) 163s 163s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 163s continue 163s 163s 163s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 163s 163s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 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_range3 = range(len(ciffile[__pycitems[0]])) 163s __loop_range3 = [a for a in __loop_range3 if a > j] 163s for k in __loop_range3: 163s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 163s continue 163s 163s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 163s 163s d2 = numpy.linalg.norm( v2) 163s 163s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 163s continue 163s 163s 163s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 163s 163s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 163s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 163s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 163s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 163s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 163s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 163s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 163s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 163s 163s 163s 163s 163s 163s 163s 163s 163s Target id: _space_group_symop.r 163s Target id: _atom_site.fract_xyz 163s Found explicit loop category alias: a for atom_site 163s Target id: _refln.hkl 163s Found explicit loop category alias: r for refln 163s Target id: _cell.reciprocal_length_b 163s Target id: _model_site.fract_xyz 163s Found explicit loop category alias: m for model_site 163s Found category used as item tag: subscribing 163s Set sub_subject to atom_site 163s Target id: _cell.reciprocal_length_c 163s Target id: _cell.reciprocal_orthogonal_matrix 163s Target id: _cell.reciprocal_metric_tensor 163s Found explicit loop category alias: c for cell 163s Target id: _cell.vector_c 163s Target id: _refln.sin_theta_over_lambda 163s Found explicit loop category alias: r for refln 163s Target id: _cell.reciprocal_vector_c 163s Found explicit loop category alias: c for cell 163s Target id: _atom_sites_cartn_transform.mat_23 163s Target id: _space_group_symop.seitz_matrix 163s Target id: _atom_sites_cartn_transform.matrix 163s Target id: _cell.vector_b 163s Target id: _exptl_crystal.colour 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: _atom_type.radius_contact 163s Target id: _refine_diff.density_max 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.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 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.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 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: _diffrn_refln.hkl 163s Found explicit loop category alias: a for diffrn_refln 163s Target id: _cell.atomic_mass 163s Target id: _atom_type_scat.dispersion_imag 163s Found explicit loop category alias: q for atom_type_scat 163s Target id: _atom_sites_cartn_transform.mat_22 163s Target id: _geom_hbond.distance_ha 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: _reflns_shell.d_res_limits 163s Found explicit loop category alias: s for reflns_shell 163s Target id: _cell.convert_uij_to_betaij 163s Found explicit loop category alias: c for cell 163s Target id: _cell.reciprocal_angle_gamma 163s Found explicit loop category alias: c for cell 163s Target id: _refln.f_squared_calc 163s Target id: _refln.f_squared_meas 163s Target id: _refln.a_calc 163s Target id: _space_group_symop.t 163s Target id: _cell.volume 163s Found explicit loop category alias: c for cell 163s Target id: _atom_sites_fract_transform.matrix 163s Found explicit loop category alias: a for atom_sites_fract_transform 163s Target id: _refine_diff.density_min 163s Target id: _model_site.radius_contact 163s Found explicit loop category alias: m for model_site 163s Found category used as item tag: subscribing 163s Set sub_subject to atom_type 163s Target id: _atom_sites_cartn_transform.mat_32 163s Target id: _reflns.limit_min 163s Found explicit loop category alias: t for reflns 163s Target id: atom_type 163s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 163s typelist = list() 163s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 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['_atom_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 __pi1 in __loop_range1: 163s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 163s if type not in typelist: 163s typelist = drel_runtime.aug_append(typelist,type) 163s 163s 163s 163s for type in copy(typelist): 163s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 163s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 163s 163s 163s 163s Target id: _geom_contact.distance 163s Found explicit loop category alias: c for geom_contact 163s Found category used as item tag: subscribing 163s Set sub_subject to atom_site 163s Target id: _exptl_crystal.f_000 163s Target id: _atom_type_scat.dispersion 163s Found explicit loop category alias: s for atom_type_scat 163s Target id: geom_torsion 163s Syntax error at position 1410, line 166846 token =, value = 163s Surrounding text: .atom_site_label_1 = m1.label 163s .atom_site_label_2 *= m2.label 163s .atom_site_label_3 = m3.label 163s 163s Syntax error in method for geom_torsion; leaving as is 163s ("", 'SyntaxError()') 163s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 163s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 163s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 163s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 163s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 163s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 163s tok = call_errorfunc(self.errorfunc, errtoken, self) 163s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 163s r = errorfunc(token) 163s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 163s raise SyntaxError 163s None 163s Target id: _diffrn_reflns.limit_max 163s Found explicit loop category alias: t for diffrn_reflns 163s Target id: _atom_sites_cartn_transform.mat_13 163s Target id: _geom_bond.distance 163s Found explicit loop category alias: b for geom_bond 163s Found category used as item tag: subscribing 163s Set sub_subject to atom_site 163s Target id: _atom_site_aniso.matrix_b 163s Found explicit loop category alias: a for atom_site_aniso 163s Target id: _space_group_symop.id 163s Target id: _refln.f_meas 163s Target id: _cell_measurement_refln.hkl 163s Found explicit loop category alias: c for cell_measurement_refln 163s Target id: _geom_hbond.distance_dh 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: _exptl_crystal_face.hkl 163s Found explicit loop category alias: f for exptl_crystal_face 163s Target id: _atom_sites_fract_transform.vector 163s Found explicit loop category alias: t for atom_sites_fract_transform 163s Target id: _diffrn_orient_matrix.ubij 163s Found explicit loop category alias: o for diffrn_orient_matrix 163s Target id: _refln.intensity_calc 163s Target id: geom_contact 163s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 163s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 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 __pi1 in __loop_range1: 163s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 163s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 163s 163s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 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 __pi2 in __loop_range2: 163s if ciffile["_model_site.symop"][__pi2]!='1_555': 163s continue 163s 163s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 163s 163s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 163s 163s label = ciffile["_model_site.label"][__pi2] 163s 163s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 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['_space_group_symop.id'] 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_range3 = range(len(ciffile[__pycitems[0]])) 163s for ns in __loop_range3: 163s 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]) 163s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 163s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 163s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 163s tran = list( StarList([i,j,k])) 163s bxyz = drel_runtime.drel_add(axyz,tran) 163s 163s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 163s 163s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 163s 163s if dradc: 163s continue 163s 163s 163s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 163s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 163s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 163s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 163s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 163s 163s 163s 163s 163s 163s 163s 163s 163s 163s 163s 165s . 165s Target id: _atom_sites_cartn_transform.mat_33 165s 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 }"] 165s 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 }'] 165s 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 }"] 165s 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 }"] 165s 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 }'] 165s 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 }'] 165s 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 }"] 165s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 165s def SymLat (s,ciffile): 165s if s[0]==' ': 165s v = StarList([5,5,5]) 165s 165s else: 165s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 165s 165s SymLat = numpy.subtract(v,5) 165s 165s 165s return SymLat 165s 165s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 165s def SeitzFromJones (j,ciffile): 165s joneschrs = "123456xyz/,+- " 165s 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') 165s 165s axis = 0 165s 165s sign = 1 165s 165s inum = 0 165s 165s for i in range(0,numpy.subtract(len( j),1)+1,1): 165s c = j[i] 165s if c not in joneschrs: 165s print( 'illegal char in symmetry xyz') 165s 165s 165s if c==' ': 165s continue 165s 165s 165s if c==',': 165s axis = drel_runtime.aug_add(axis,1) 165s inum = 0 165s 165s sign = 1 165s 165s 165s elif c=='+': 165s sign = drel_runtime.drel_dot(+1,1) 165s 165s elif c=='-': 165s sign = drel_runtime.drel_dot(-1,1) 165s 165s elif c=='x': 165s s[axis,0] = sign 165s 165s elif c=='y': 165s s[axis,1] = sign 165s 165s elif c=='z': 165s s[axis,2] = sign 165s 165s else: 165s if inum==0: 165s m = int( c) 165s 165s if inum==1 and c!='/': 165s print( 'illegal num in symmetry xyz') 165s 165s 165s if inum==2: 165s n = int( c) 165s if n==5: 165s print( 'illegal translation in symmetry xyz') 165s 165s 165s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 165s 165s sign = 1 165s 165s 165s 165s inum = drel_runtime.aug_add(inum,1) 165s 165s 165s 165s 165s 165s SeitzFromJones = s 165s 165s 165s return SeitzFromJones 165s 165s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 165s def Symop (n,t,ciffile): 165s d = drel_runtime.drel_add(t,5) 165s 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])) 165s 165s 165s return Symop 165s 165s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 165s def SymKey (s,ciffile): 165s if s=='.': 165s n = 1 165s 165s else: 165s n = int( s[0]) 165s 165s SymKey = n 165s 165s 165s return SymKey 165s 165s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 165s def Closest (v,w,ciffile): 165s d = numpy.subtract(v,w) 165s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 165s 165s Closest = list( [drel_runtime.drel_add(v,t),t]) 165s 165s 165s return Closest 165s 165s Set sub_subject to space_group_symop 165s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 165s def SymEquiv (c,x,ciffile): 165s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 165s 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)) 165s 165s 165s return SymEquiv 165s 165s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 165s def AtomType (s,ciffile): 165s m = len( s) 165s n = 1 165s 165s if m>1 and s[1] not in '0123456789': 165s n = 2 165s 165s 165s if m>2 and s[2] in '+-': 165s n = 3 165s 165s 165s if m>3 and s[3] in '+-': 165s n = 4 165s 165s 165s AtomType = s[0:n] 165s 165s 165s return AtomType 165s 165s CIF_CORE3.0.06 is a DDLm dictionary 165s Import mode All applied to following frames 165s ['_display_colour.blue', '_cell.length_a_su', '_diffrn_reflns.limit_k_min', '_atom_sites_fract_transform.mat_13', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.b_22_su', '_atom_site_aniso.b_12', '_atom_site_aniso.u_13', '_atom_site_aniso.b_11_su', '_refln.index_h', '_atom_sites_fract_transform.mat_22', '_atom_sites_cartn_transform.mat_12', '_diffrn_refln.index_l', '_exptl_crystal_face.index_h', '_geom_hbond.atom_site_label_a', '_atom_sites_fract_transform.mat_12', '_atom_type_scat.hi_ang_fox_c2', '_atom_sites_cartn_transform.mat_31', '_geom_torsion.atom_site_label_4', '_diffrn_refln.angle_phi', '_diffrn_reflns_transf_matrix.22', '_display_colour.red', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.angle_omega', '_geom_hbond.site_symmetry_d', '_diffrn_refln.counts_net', '_atom_sites_cartn_transform.mat_11', '_atom_site_aniso.u_23', '_diffrn_orient_matrix.ub_33', '_diffrn_refln.counts_bg_1', '_model_site.symop', '_diffrn_standard_refln.index_h', '_diffrn_orient_matrix.ub_32', '_reflns.limit_k_min', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_exptl_crystal_appearance.hue', '_exptl_crystal_face.index_k', '_atom_site.cartn_x_su', '_atom_site.fract_y', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_33', '_atom_site.fract_y_su', '_atom_site_aniso.b_33_su', '_geom_angle.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_atom_sites_fract_transform.mat_21', '_diffrn_refln.counts_bg_2', '_geom_bond.atom_site_label_1', '_diffrn_reflns.limit_k_max', '_exptl_crystal_face.diffr_phi', '_atom_site.label_component_5', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_atom_site_aniso.u_12', '_diffrn_refln.angle_psi', '_atom_site.label', '_atom_type_scat.cromer_mann_b2', '_atom_site.cartn_z', '_atom_site_aniso.b_23_su', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_atom_type.atomic_mass', '_refln.index_k', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.hi_ang_fox_c3', '_atom_site.label_component_1', '_diffrn_reflns.limit_h_min', '_cell_measurement_refln.index_k', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_31', '_atom_type.electron_count', '_diffrn_orient_matrix.ub_13', '_geom_contact.atom_site_label_1', '_display_colour.hue', '_atom_type_scat.dispersion_imag_cu', '_diffrn_refln.angle_omega', '_atom_type_scat.cromer_mann_b1', '_atom_site.fract_x_su', '_atom_site_aniso.b_12_su', '_atom_type_scat.cromer_mann_c', '_exptl_crystal_face.diffr_kappa', '_model_site.display_colour', '_cell.angle_alpha_su', '_geom_torsion.site_symmetry_1', '_atom_type_scat.dispersion_real_mo', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_32', '_reflns.limit_l_min', '_atom_site_aniso.b_11', '_atom_site_aniso.b_13_su', '_space_group.name_h-m_ref', '_diffrn_refln.counts_peak', '_atom_site_aniso.b_22', '_atom_site.cartn_y_su', '_diffrn_orient_refln.angle_psi', '_atom_site.fract_z_su', '_diffrn_orient_matrix.ub_11', '_atom_type.element_symbol', '_diffrn_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.11', '_cell.angle_beta', '_diffrn_reflns_transf_matrix.33', '_geom_contact.site_symmetry_2', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.index_h', '_atom_site_aniso.u_22_su', '_atom_site_aniso.u_33_su', '_exptl_crystal_face.index_l', '_geom_bond.atom_site_label_2', '_diffrn_reflns_transf_matrix.32', '_cell.length_c_su', '_diffrn_refln.angle_theta', '_atom_site.fract_z', '_atom_site_aniso.u_13_su', '_diffrn_orient_matrix.ub_23', '_atom_sites_cartn_transform.mat_23', '_reflns.limit_h_max', '_diffrn_reflns_transf_matrix.21', '_atom_site.label_component_6', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_a1', '_cell.angle_gamma_su', '_diffrn_refln.index_k', '_geom_angle.site_symmetry_3', '_geom_torsion.site_symmetry_3', '_atom_sites_fract_transform.mat_31', '_cell.angle_beta_su', '_atom_type.atomic_number', '_atom_type.display_colour', '_geom_hbond.site_symmetry_h', '_cell_measurement_refln.index_h', '_diffrn_refln.angle_chi', '_atom_site_aniso.u_12_su', '_diffrn_orient_matrix.ub_21', '_cell_measurement_refln.index_l', '_refln.index_l', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.hi_ang_fox_c1', '_geom_bond.site_symmetry_2', '_diffrn_reflns.limit_h_max', '_atom_site.cartn_y', '_geom_bond.site_symmetry_1', '_geom_torsion.site_symmetry_4', '_exptl_crystal_face.diffr_chi', '_diffrn_reflns_transf_matrix.12', '_geom_torsion.site_symmetry_2', '_atom_site_aniso.b_13', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.mat_22', '_cell.length_b', '_diffrn_reflns_transf_matrix.13', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_33', '_diffrn_orient_refln.angle_theta', '_atom_sites_fract_transform.mat_11', '_display_colour.green', '_atom_type.radius_bond', '_diffrn_orient_matrix.ub_22', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_4', '_atom_sites_cartn_transform.vec_3', '_atom_sites_cartn_transform.mat_32', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_h', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_h_min', '_cell.length_b_su', '_diffrn_reflns.limit_l_max', '_cell.length_c', '_geom_torsion.atom_site_label_1', '_atom_site_aniso.u_23_su', '_atom_site_aniso.u_11_su', '_diffrn_source.target', '_atom_site.label_component_0', '_atom_site.label_component_3', '_atom_sites_fract_transform.mat_23', '_atom_sites_cartn_transform.vec_2', '_atom_site.fract_x', '_cell.angle_alpha', '_diffrn_orient_refln.angle_phi', '_atom_site.label_component_2', '_diffrn_orient_refln.index_l', '_diffrn_standard_refln.index_k', '_geom_angle.site_symmetry_2', '_diffrn_standard_refln.index_l', '_atom_sites_cartn_transform.mat_13', '_diffrn_reflns_transf_matrix.31', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.hi_ang_fox_c0', '_atom_type_scat.cromer_mann_b4', '_geom_angle.atom_site_label_3', '_reflns.limit_l_max', '_diffrn_refln.counts_total', '_cell.angle_gamma', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_a3', '_diffrn_refln.angle_kappa', '_space_group.name_schoenflies', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_geom_hbond.site_symmetry_a', '_atom_type_scat.cromer_mann_b3', '_atom_sites_cartn_transform.vec_1', '_diffrn_orient_refln.angle_kappa', '_atom_site_aniso.u_22', '_atom_site.cartn_x', '_atom_sites_cartn_transform.mat_33'] 165s TEMPL_ATTR1.4.08 is a DDLm dictionary 165s Import mode All applied to following frames 165s [] 165s Loopable cats:[] 165s Expansion list:{} 165s Expansion cat/obj values: {} 165s Keys for categories{} 165s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_attr.cif to cached dictionaries 165s COM_VAL1.4.05 is a DDLm dictionary 165s Import mode All applied to following frames 165s [] 165s Loopable cats:[] 165s Expansion list:{} 165s Expansion cat/obj values: {} 165s Keys for categories{} 165s Added file:///tmp/autopkgtest.tsJCha/build.0RD/src/dictionaries/templ_enum.cif to cached dictionaries 165s Loopable cats:['diffrn_refln', 'space_group_symop', 'publ_body', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'audit_contact_author', 'cell_measurement_refln', 'diffrn_scale_group', 'valence_ref', 'diffrn_reflns_class', 'audit_link', 'atom_site', 'diffrn_orient_refln', 'refine_ls_class', 'valence_param', 'model_site', 'audit_author', 'geom_angle', 'display_colour', 'reflns_scale', 'space_group_wyckoff', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'atom_type_scat', 'atom_site_aniso', 'publ_contact_author', 'geom_bond', 'citation_editor', 'chemical_conn_atom', 'citation', 'publ_author', 'citation_author', 'exptl_crystal_face', 'journal_index', 'space_group_generator', 'geom_hbond', 'atom_type', 'reflns_shell', 'geom_torsion', 'refln', 'geom_contact', 'reflns_class', 'chemical_conn_bond'] 165s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 165s Expansion cat/obj values: {('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3']} 165s Keys for categories{'diffrn_refln': [['_diffrn_refln.hkl']], 'space_group_symop': [['_space_group_symop.id']], 'publ_body': [['_publ_body.label']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'audit_contact_author': [['_audit_contact_author.name']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'valence_ref': [['_valence_ref.id']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'audit_link': [['_audit_link.block_code']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'refine_ls_class': [['_refine_ls_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_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']], 'display_colour': [['_display_colour.hue']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'publ_author': [['_publ_author.name']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'journal_index': [['_journal_index.id']], 'space_group_generator': [['_space_group_generator.key']], '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']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'reflns_class': [['_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']]} 165s Doing full dictionary initialisation 165s Target id: _refln.d_spacing 165s Target id: _cell.reciprocal_angle_beta 165s Found explicit loop category alias: c for cell 165s Target id: _atom_site.site_symmetry_multiplicity 165s Found explicit loop category alias: a for atom_site 165s Target id: _diffrn_reflns.limit_min 165s Found explicit loop category alias: t for diffrn_reflns 165s Target id: _refine_ls.f_calc_precision 165s Target id: _atom_type_scat.hi_ang_fox_coeffs 165s Found explicit loop category alias: t for atom_type_scat 165s Target id: _exptl_crystal.density_diffrn 165s Target id: _cell.reciprocal_angle_alpha 165s Found explicit loop category alias: c for cell 165s Target id: _atom_sites_cartn_transform.mat_12 165s Target id: _space_group_symop.rt 165s Target id: _atom_sites_cartn_transform.mat_31 165s Target id: _diffrn_standard_refln.hkl 165s Found explicit loop category alias: d for diffrn_standard_refln 165s Target id: _refln.b_calc 165s Target id: _reflns.limit_max 165s Found explicit loop category alias: t for reflns 165s Target id: _atom_sites_cartn_transform.vector 165s Target id: _atom_sites_cartn_transform.mat_11 165s Target id: _cell.orthogonal_matrix 165s Found explicit loop category alias: c for cell 165s Target id: _atom_site.tensor_beta 165s Found explicit loop category alias: a for atom_site 165s Target id: _atom_type_scat.cromer_mann_coeffs 165s Found explicit loop category alias: t for atom_type_scat 165s Target id: _atom_site_aniso.matrix_u 165s Found explicit loop category alias: a for atom_site_aniso 165s Target id: _atom_type_scat.dispersion_real 165s Found explicit loop category alias: q for atom_type_scat 165s Target id: _refln.f_squared_meas_su 165s Target id: _refln.b_meas 165s Target id: _diffrn_reflns_transf_matrix.tij 165s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 165s Target id: _display_colour.rgb 165s Found explicit loop category alias: c for display_colour 165s Target id: _atom_site.type_symbol 165s Target id: _refln.form_factor_table 165s Found explicit loop category alias: r for refln 165s Target id: _refine_ls.r_factor_all 165s Target id: _refine_diff.density_rms 165s Target id: _atom_type.key 165s Target id: _model_site.adp_matrix_beta 165s Found explicit loop category alias: m for model_site 165s Set sub_subject to atom_site 165s Set sub_subject to space_group_symop 165s Target id: _atom_sites_cartn_transform.mat_21 165s Target id: _model_site.radius_bond 165s Found explicit loop category alias: m for model_site 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_type 165s Target id: _cell.reciprocal_vector_b 165s Found explicit loop category alias: c for cell 165s Target id: _cell.convert_uiso_to_uij 165s Found explicit loop category alias: c for cell 165s Target id: _geom_angle.value 165s Found explicit loop category alias: a for geom_angle 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Target id: _refln.f_meas_su 165s Target id: _cell.reciprocal_length_a 165s Target id: _cell.metric_tensor 165s Found explicit loop category alias: c for cell 165s Target id: _model_site.type_symbol 165s Target id: _space_group.crystal_system 165s Target id: _model_site.adp_eigen_system 165s Target id: _diffrn_orient_refln.hkl 165s Found explicit loop category alias: a for diffrn_orient_refln 165s Target id: _atom_site.cartn_xyz 165s Found explicit loop category alias: a for atom_site 165s Target id: _atom_site_aniso.type_symbol 165s Target id: _model_site.cartn_xyz 165s Found explicit loop category alias: m for model_site 165s Target id: _cell.vector_a 165s Target id: _geom_hbond.angle_dha 165s Found explicit loop category alias: a for geom_hbond 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Target id: _refln.phase_calc 165s Target id: _atom_type.number_in_cell 165s Found explicit loop category alias: t for atom_type 165s Target id: _refln.f_complex 165s Found explicit loop category alias: r for refln 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_type_scat 165s Target id: _space_group.multiplicity 165s Target id: model_site 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_type 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_type 165s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 165s atomlist = list() 165s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 165s print('names in cat = %s' % repr(__pyallitems)) 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('names in cat -> %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_atom_site.label'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range1 = range(len(ciffile[__pycitems[0]])) 165s for __pi1 in __loop_range1: 165s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 165s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 165s 165s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 165s 165s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 165s 165s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 165s 165s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 165s 165s 165s molelist = list() 165s dmin = ciffile['_geom.bond_distance_min'] 165s m = 0 165s n = 0 165s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 165s if m1!=0: 165s continue 165s 165s m = drel_runtime.aug_add(m,1) 165s 165s n = drel_runtime.aug_add(n,1) 165s 165s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 165s 165s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 165s 165s while True: 165s connect = "no" 165s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 165s if m2!=m: 165s continue 165s 165s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 165s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 165s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 165s print('names in cat = %s' % repr(__pyallitems)) 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('names in cat -> %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_space_group_symop.id'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range2 = range(len(ciffile[__pycitems[0]])) 165s for ns in __loop_range2: 165s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 165s bxyz,tran = Closest( axyz,a2,ciffile) 165s 165s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 165s 165s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 165s 165s if d>dmin and d %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_model_site.label'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range1 = range(len(ciffile[__pycitems[0]])) 165s for i in __loop_range1: 165s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 165s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 165s print('names in cat = %s' % repr(__pyallitems)) 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('names in cat -> %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_model_site.label'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range2 = range(len(ciffile[__pycitems[0]])) 165s for j in __loop_range2: 165s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 165s continue 165s 165s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 165s 165s d1 = numpy.linalg.norm( v1) 165s 165s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 165s continue 165s 165s 165s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 165s 165s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 165s print('names in cat = %s' % repr(__pyallitems)) 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('names in cat -> %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_model_site.label'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range3 = range(len(ciffile[__pycitems[0]])) 165s __loop_range3 = [a for a in __loop_range3 if a > j] 165s for k in __loop_range3: 165s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 165s continue 165s 165s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 165s 165s d2 = numpy.linalg.norm( v2) 165s 165s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 165s continue 165s 165s 165s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 165s 165s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 165s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 165s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 165s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 165s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 165s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 165s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 165s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 165s 165s 165s 165s 165s 165s 165s 165s 165s Target id: _space_group_symop.r 165s Target id: _atom_site.fract_xyz 165s Found explicit loop category alias: a for atom_site 165s Target id: _refln.hkl 165s Found explicit loop category alias: r for refln 165s Target id: _cell.reciprocal_length_b 165s Target id: _model_site.fract_xyz 165s Found explicit loop category alias: m for model_site 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Target id: _cell.reciprocal_length_c 165s Target id: _cell.reciprocal_orthogonal_matrix 165s Target id: _cell.reciprocal_metric_tensor 165s Found explicit loop category alias: c for cell 165s Target id: _cell.vector_c 165s Target id: _refln.sin_theta_over_lambda 165s Found explicit loop category alias: r for refln 165s Target id: _cell.reciprocal_vector_c 165s Found explicit loop category alias: c for cell 165s Target id: _atom_sites_cartn_transform.mat_23 165s Target id: _space_group_symop.seitz_matrix 165s Target id: _atom_sites_cartn_transform.matrix 165s Target id: _cell.vector_b 165s Target id: _exptl_crystal.colour 165s Target id: _geom_hbond.distance_da 165s Found explicit loop category alias: g for geom_hbond 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Target id: _atom_type.radius_contact 165s Target id: _refine_diff.density_max 165s Target id: geom_bond 165s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 165s dmin = ciffile['_geom.bond_distance_min'] 165s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 165s print('names in cat = %s' % repr(__pyallitems)) 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('names in cat -> %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_model_site.label'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range1 = range(len(ciffile[__pycitems[0]])) 165s for i in __loop_range1: 165s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 165s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 165s print('names in cat = %s' % repr(__pyallitems)) 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('names in cat -> %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_model_site.label'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range2 = range(len(ciffile[__pycitems[0]])) 165s for j in __loop_range2: 165s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 165s continue 165s 165s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 165s 165s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 165s continue 165s 165s 165s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 165s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 165s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 165s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 165s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 165s 165s 165s 165s 165s 165s 165s Target id: _diffrn_refln.hkl 165s Found explicit loop category alias: a for diffrn_refln 165s Target id: _cell.atomic_mass 165s Target id: _atom_type_scat.dispersion_imag 165s Found explicit loop category alias: q for atom_type_scat 165s Target id: _atom_sites_cartn_transform.mat_22 165s Target id: _geom_hbond.distance_ha 165s Found explicit loop category alias: g for geom_hbond 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Target id: _reflns_shell.d_res_limits 165s Found explicit loop category alias: s for reflns_shell 165s Target id: _cell.convert_uij_to_betaij 165s Found explicit loop category alias: c for cell 165s Target id: _cell.reciprocal_angle_gamma 165s Found explicit loop category alias: c for cell 165s Target id: _refln.f_squared_calc 165s Target id: _refln.f_squared_meas 165s Target id: _refln.a_calc 165s Target id: _space_group_symop.t 165s Target id: _cell.volume 165s Found explicit loop category alias: c for cell 165s Target id: _atom_sites_fract_transform.matrix 165s Found explicit loop category alias: a for atom_sites_fract_transform 165s Target id: _refine_diff.density_min 165s Target id: _model_site.radius_contact 165s Found explicit loop category alias: m for model_site 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_type 165s Target id: _atom_sites_cartn_transform.mat_32 165s Target id: _reflns.limit_min 165s Found explicit loop category alias: t for reflns 165s Target id: atom_type 165s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 165s typelist = list() 165s __pyallitems = {'_atom_site.label_component_5', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_12', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.Cartn_z', '_atom_site_aniso.B_11', '_atom_site.Cartn_y', '_atom_site.fract_z', '_atom_site.restraints', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_order', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site.label_component_4', '_atom_site.constraints', '_atom_site_aniso.B_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_22_su', '_atom_site.label_component_1', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_6', '_atom_site_aniso.B_33_su', '_atom_site.refinement_flags_occupancy', '_atom_site.attached_hydrogens', '_atom_site.Cartn_x', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.U_23', '_atom_site_aniso.B_13', '_atom_site.refinement_flags', '_atom_site.label_component_3', '_atom_site.label_component_0', '_atom_site.calc_flag', '_atom_site_aniso.U_33', '_atom_site_aniso.U_13_su', '_atom_site.fract_x_su', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.Cartn_xyz', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site.disorder_group', '_atom_site_aniso.B_23_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.tensor_beta', '_atom_site.Cartn_z_su', '_atom_site_aniso.U_12_su', '_atom_site.chemical_conn_number', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_12_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_22', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.type_symbol', '_atom_site.fract_y_su', '_atom_site_aniso.B_22_su', '_atom_site.description', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_33_su', '_atom_site.disorder_assembly', '_atom_site.B_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.matrix_B', '_atom_site.fract_z_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_22', '_atom_site.calc_attached_atom', '_atom_site.B_equiv_geom_mean', '_atom_site.occupancy'} 165s print('names in cat = %s' % repr(__pyallitems)) 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('names in cat -> %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_atom_site.label'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range1 = range(len(ciffile[__pycitems[0]])) 165s for __pi1 in __loop_range1: 165s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 165s if type not in typelist: 165s typelist = drel_runtime.aug_append(typelist,type) 165s 165s 165s 165s for type in copy(typelist): 165s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 165s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 165s 165s 165s 165s Target id: _geom_contact.distance 165s Found explicit loop category alias: c for geom_contact 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Target id: _exptl_crystal.f_000 165s Target id: _atom_type_scat.dispersion 165s Found explicit loop category alias: s for atom_type_scat 165s Target id: geom_torsion 165s Syntax error at position 1410, line 172900 token =, value = 165s Surrounding text: .atom_site_label_1 = m1.label 165s .atom_site_label_2 *= m2.label 165s .atom_site_label_3 = m3.label 165s 165s Syntax error in method for geom_torsion; leaving as is 165s ("", 'SyntaxError()') 165s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 165s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 165s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 165s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 165s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 165s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 165s tok = call_errorfunc(self.errorfunc, errtoken, self) 165s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 165s r = errorfunc(token) 165s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 165s raise SyntaxError 165s None 165s Target id: _diffrn_reflns.limit_max 165s Found explicit loop category alias: t for diffrn_reflns 165s Target id: _atom_sites_cartn_transform.mat_13 165s Target id: _geom_bond.distance 165s Found explicit loop category alias: b for geom_bond 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Target id: _atom_site_aniso.matrix_b 165s Found explicit loop category alias: a for atom_site_aniso 165s Target id: _space_group_symop.id 165s Target id: _refln.f_meas 165s Target id: _cell_measurement_refln.hkl 165s Found explicit loop category alias: c for cell_measurement_refln 165s Target id: _geom_hbond.distance_dh 165s Found explicit loop category alias: g for geom_hbond 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Found category used as item tag: subscribing 165s Set sub_subject to atom_site 165s Target id: _exptl_crystal_face.hkl 165s Found explicit loop category alias: f for exptl_crystal_face 165s Target id: _atom_sites_fract_transform.vector 165s Found explicit loop category alias: t for atom_sites_fract_transform 165s Target id: _diffrn_orient_matrix.ubij 165s Found explicit loop category alias: o for diffrn_orient_matrix 165s Target id: _refln.intensity_calc 165s Target id: geom_contact 165s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 165s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 165s print('names in cat = %s' % repr(__pyallitems)) 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('names in cat -> %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_model_site.label'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range1 = range(len(ciffile[__pycitems[0]])) 165s for __pi1 in __loop_range1: 165s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 165s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 165s 165s __pyallitems = {'_model_site.type_symbol', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.adp_matrix_beta', '_model_site.index', '_model_site.fract_xyz', '_model_site.mole_index', '_model_site.display_colour', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.symop', '_model_site.adp_eigen_system'} 165s print('names in cat = %s' % repr(__pyallitems)) 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('names in cat -> %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_model_site.label'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range2 = range(len(ciffile[__pycitems[0]])) 165s for __pi2 in __loop_range2: 165s if ciffile["_model_site.symop"][__pi2]!='1_555': 165s continue 165s 165s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 165s 165s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 165s 165s label = ciffile["_model_site.label"][__pi2] 165s 165s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.operation_xyz', '_space_group_symop.T', '_space_group_symop.Seitz_matrix'} 165s print('names in cat = %s' % repr(__pyallitems)) 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('names in cat -> %s' % repr(__pycitems)) 165s if len(__pycitems)==0: 165s __pydummy = ciffile['_space_group_symop.id'] 165s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 165s print('After category creation, names in cat ->' + repr(__pycitems)) 165s 165s __loop_range3 = range(len(ciffile[__pycitems[0]])) 165s for ns in __loop_range3: 165s 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]) 165s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 165s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 165s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 165s tran = list( StarList([i,j,k])) 165s bxyz = drel_runtime.drel_add(axyz,tran) 165s 165s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 165s 165s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 165s 165s if dradc: 165s continue 165s 165s 165s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 165s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 165s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 165s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 165s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 165s 165s 165s 165s 165s 165s 165s 165s 165s 165s 165s 166s 166s Target id: _atom_sites_cartn_transform.mat_33 166s 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 }"] 166s 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 }'] 166s 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 }"] 166s 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 }"] 166s 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 }'] 166s 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 }'] 166s 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 }"] 166s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 166s def SymLat (s,ciffile): 166s if s[0]==' ': 166s v = StarList([5,5,5]) 166s 166s else: 166s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 166s 166s SymLat = numpy.subtract(v,5) 166s 166s 166s return SymLat 166s 166s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 166s def SeitzFromJones (j,ciffile): 166s joneschrs = "123456xyz/,+- " 166s 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') 166s 166s axis = 0 166s 166s sign = 1 166s 166s inum = 0 166s 166s for i in range(0,numpy.subtract(len( j),1)+1,1): 166s c = j[i] 166s if c not in joneschrs: 166s print( 'illegal char in symmetry xyz') 166s 166s 166s if c==' ': 166s continue 166s 166s 166s if c==',': 166s axis = drel_runtime.aug_add(axis,1) 166s inum = 0 166s 166s sign = 1 166s 166s 166s elif c=='+': 166s sign = drel_runtime.drel_dot(+1,1) 166s 166s elif c=='-': 166s sign = drel_runtime.drel_dot(-1,1) 166s 166s elif c=='x': 166s s[axis,0] = sign 166s 166s elif c=='y': 166s s[axis,1] = sign 166s 166s elif c=='z': 166s s[axis,2] = sign 166s 166s else: 166s if inum==0: 166s m = int( c) 166s 166s if inum==1 and c!='/': 166s print( 'illegal num in symmetry xyz') 166s 166s 166s if inum==2: 166s n = int( c) 166s if n==5: 166s print( 'illegal translation in symmetry xyz') 166s 166s 166s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 166s 166s sign = 1 166s 166s 166s 166s inum = drel_runtime.aug_add(inum,1) 166s 166s 166s 166s 166s 166s SeitzFromJones = s 166s 166s 166s return SeitzFromJones 166s 166s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 166s def Symop (n,t,ciffile): 166s d = drel_runtime.drel_add(t,5) 166s 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])) 166s 166s 166s return Symop 166s 166s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 166s def SymKey (s,ciffile): 166s if s=='.': 166s n = 1 166s 166s else: 166s n = int( s[0]) 166s 166s SymKey = n 166s 166s 166s return SymKey 166s 166s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 166s def Closest (v,w,ciffile): 166s d = numpy.subtract(v,w) 166s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 166s 166s Closest = list( [drel_runtime.drel_add(v,t),t]) 166s 166s 166s return Closest 166s 166s Set sub_subject to space_group_symop 166s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 166s def SymEquiv (c,x,ciffile): 166s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 166s 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)) 166s 166s 166s return SymEquiv 166s 166s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 166s def AtomType (s,ciffile): 166s m = len( s) 166s n = 1 166s 166s if m>1 and s[1] not in '0123456789': 166s n = 2 166s 166s 166s if m>2 and s[2] in '+-': 166s n = 3 166s 166s 166s if m>3 and s[3] in '+-': 166s n = 4 166s 166s 166s AtomType = s[0:n] 166s 166s 166s return AtomType 166s 166s demo_dic0.1.1 is a DDLm dictionary 166s Import mode All applied to following frames 166s [] 166s Loopable cats:['diffrn_radiation', 'diffrn_refln', 'diffrn_scan_axis', 'diffrn_radiation_wavelength', 'axis', 'diffrn_scan_frame_axis', 'diffrn_detector_monolithic_element', 'array_intensities', 'diffrn_data_frame', 'diffrn_detector', 'array_structure_list_axis', 'array_structure_list', 'diffrn_detector_element', 'scan_array_data', 'detector_axis', 'array_element_size', 'simple_array_axis', 'diffrn_scan_simple_frames', 'diffrn_detector_axis', 'array_data', 'diffrn_scan_frame', 'simple_data_axis', 'diffrn_scan_frame_monitor', 'diffrn_measurement_axis', 'full_frame', 'diffrn_detector_monolithic', 'array_structure', 'diffrn_scan', 'array_structure_list_section', 'diffrn_measurement', 'goniometer_axis', 'diffrn_scan_simple'] 166s Expansion list:{} 166s Expansion cat/obj values: {} 166s Keys for categories{'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'detector_axis': [['_detector_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_data': [['_array_data.binary_id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'full_frame': [['_full_frame.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']]} 166s Doing full dictionary initialisation 166s Target id: _diffrn_data_frame.key 166s Found explicit loop category alias: ddf for diffrn_data_frame 166s Target id: _axis.vector 166s Target id: _diffrn_data_frame.detector_element_key 166s Target id: _simple_array_axis.offset_convention2 166s Found explicit loop category alias: saa for simple_array_axis 166s Target id: _axis.vector[1] 166s Target id: _diffrn_detector.number_of_elements 166s Found explicit loop category alias: dd for diffrn_detector 166s Target id: scan_array_data 166s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 166s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 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['_'] 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 __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 166s 166s 166s 166s Target id: _axis.vector[3] 166s Target id: simple_array_axis 166s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 166s seen_sets = list() 166s seen_axes = list() 166s coupled_sets = list() 166s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 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['_array_structure_list_axis.axis_set_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_range1 = range(len(ciffile[__pycitems[0]])) 166s for __pi1 in __loop_range1: 166s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 166s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 166s 166s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 166s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 166s 166s else: 166s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 166s 166s 166s 166s coupled_axes = list() 166s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 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['_array_structure_list_axis.axis_set_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 __pi2 in __loop_range2: 166s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 166s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 166s 166s 166s __pyallitems = {'_axis.vector', '_axis.type', '_axis.vector_convention2', '_axis.offset_convention2', '_axis.vector[3]', '_axis.offset[2]', '_axis.key', '_axis.offset[1]', '_axis.rotation_axis', '_axis.depends_on', '_axis.equipment_component', '_axis.vector[1]', '_axis.rotation', '_axis.equipment', '_axis.offset', '_axis.system', '_axis.offset[3]', '_axis.id', '_axis.vector[2]'} 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['_axis.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 __pi2 in __loop_range2: 166s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 166s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 166s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 166s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 166s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 166s 166s 166s 166s 166s Target id: diffrn_scan_simple_frames 166s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 166s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 166s for __pi1 in __loop_range1: 166s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 166s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 166s __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)]]}) 166s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 166s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 166s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 166s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 166s __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))])]}) 166s 166s 166s 166s 166s Target id: _diffrn_scan.frame_id_start 166s Found explicit loop category alias: ds for diffrn_scan 166s Target id: _diffrn_scan.number_of_scanned_axes 166s Found explicit loop category alias: ds for diffrn_scan 166s Target id: _axis.vector_convention2 166s Target id: _diffrn_scan_axis.key 166s Target id: array_data 166s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 166s __pyallitems = {'_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.element_id'} 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['_diffrn_scan_simple_frames.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 __pi2 in __loop_range2: 166s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 166s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 166s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 166s 166s 166s 166s 166s Target id: _diffrn_scan_simple_frames.id 166s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 166s Target id: _axis.key 166s Target id: diffrn_scan_frame 166s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 166s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 166s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 166s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 166s 166s 166s 166s Target id: simple_data_axis 166s Set sub_subject to diffrn_scan 166s Set sub_subject to full_frame 166s Set sub_subject to diffrn_scan_simple 166s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 166s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 166s for __pi1 in __loop_range1: 166s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 166s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 166s 166s frame_key = StarList([scan_id,one_frame_id]) 166s 166s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 166s 166s maxprec = 0 166s 166s __pyallitems = {'_array_structure_list.dimension', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.array_section_id', '_array_structure_list.array_id', '_array_structure_list.axis_set_id'} 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['_array_structure_list.array_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 __pi2 in __loop_range2: 166s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 166s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 166s precedence = ciffile["_array_structure_list.precedence"][__pi2] 166s 166s maxprec = max( StarList([maxprec,precedence])) 166s 166s __pyallitems = {'_array_structure_list_axis.axis_id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angular_pitch'} 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['_array_structure_list_axis.axis_set_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 __pi3 in __loop_range3: 166s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 166s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 166s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 166s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 166s 166s 166s 166s 166s 166s 166s 166s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 166s __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')]}) 166s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 166s 166s 166s 166s 166s Target id: _full_frame.scan_id 166s Target id: _simple_array_axis.vector_convention2 166s Found explicit loop category alias: saa for simple_array_axis 166s Target id: _scan_array_data.array_data 166s Found explicit loop category alias: sad for scan_array_data 166s Set sub_subject to diffrn_scan 166s Set sub_subject to diffrn_scan_frame 166s Set sub_subject to full_frame 166s Set sub_subject to array_data 166s Target id: _diffrn_scan_simple.axis_id 166s Found explicit loop category alias: dss for diffrn_scan_simple 166s Target id: _axis.offset_convention2 166s Target id: _diffrn_detector_monolithic_element.key 166s Target id: _diffrn_detector_element.key 166s Target id: _array_structure_list_axis.id 166s Target id: _axis.offset 166s Target id: _array_structure_list.id 166s Target id: _diffrn_scan.number_of_detectors 166s Target id: _axis.vector[2] 166s Target id: _diffrn_scan_frame.key 166s Target id: _full_frame.frame_id 166s Target id: _full_frame.id 166s All recursive calls will set allow_defaults to False 166s Recursion watch: call stack: ['_detector_axis.id'] 166s Aliases for _detector_axis.id: [] 166s **Now constructing category detector_axis using DDLm attributes** 166s _axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 166s Recursion watch: call stack: ['_detector_axis.id', '_axis.key'] 166s Aliases for _axis.key: [] 166s Executing function for _axis.key: 166s _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'] 166s _axis.equipment: is_value False provide_value True value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 166s Function passed variables 'goniometer_phi' 'goniometer' 166s Function passed variables 'source' 'source' 166s Function passed variables 'gravity' 'gravity' 166s Function passed variables 'detector_z' 'detector' 166s Function passed variables 'detector_y' 'detector' 166s Function passed variables 'detector_x' 'detector' 166s Function passed variables 'detector_pitch' 'detector' 166s Function passed variables 'element_x' 'detector' 166s Function passed variables 'element_y' 'detector' 166s Adding _axis.key, found pre-existing names: ['_axis.depends_on', '_axis.vector[1]', '_axis.vector[3]', '_axis.offset[1]', '_axis.id', '_axis.offset[2]', '_axis.type', '_axis.vector[2]', '_axis.equipment', '_axis.offset[3]'] 166s _axis.depends_on: is_value False provide_value False value ['.', '.', '.', '.', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X'] 166s _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']] 166s 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']} 166s 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']] 166s Source dataname set: {'offset_3', 'vector_1', 'offset_2', 'equipment_component', 'vector_3', 'key', 'id', 'vector', 'vector_2', 'offset_convention2', 'depends_on', 'offset_1', 'type', 'offset', 'equipment', 'rotation_axis', 'rotation', 'system', 'vector_convention2'} 166s Target dataname set: {'id', 'type', 'vector', 'vector_convention2', 'offset'} 166s Projecting through following datanames from axis to detector_axis{'type', 'vector', 'vector_convention2', 'offset'} 166s _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']] 166s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 166s _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']] 166s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector'] 166s Aliases for _axis.vector: [] 166s Executing function for _axis.vector: 166s _axis.vector[1]: is_value False provide_value True value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] 166s _axis.vector[2]: is_value False provide_value True value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 166s _axis.vector[3]: is_value False provide_value True value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 166s Function passed variables 1.0 0.0 0.0 166s Function passed variables 0.0 0.0 1.0 166s Function passed variables 0.0 -1.0 0.0 166s Function passed variables 0.0 0.0 -1.0 166s Function passed variables 0.0 1.0 0.0 166s Function passed variables 1.0 0.0 0.0 166s Function passed variables 0.0 1.0 0.0 166s Function passed variables 1.0 0.0 0.0 166s Function passed variables 0.0 1.0 0.0 166s Adding _axis.vector, found pre-existing names: ['_axis.depends_on', '_axis.vector[1]', '_axis.vector[3]', '_axis.offset[1]', '_axis.key', '_axis.id', '_axis.offset[2]', '_axis.type', '_axis.vector[2]', '_axis.equipment', '_axis.offset[3]'] 166s _axis.depends_on: is_value False provide_value False value ['.', '.', '.', '.', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X'] 166s _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]] 166s 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']} 166s 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]] 166s _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']] 166s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2'] 166s Aliases for _axis.vector_convention2: [] 166s Executing function for _axis.vector_convention2: 166s _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]] 166s Function passed variables array([1., 0., 0.]) 166s Multiply -1 and 1 166s Multiply -1 and 1 166s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 166s [ 0, 1, 0], 166s [ 0, 0, -1]]) 166s Function passed variables array([0., 0., 1.]) 166s Multiply -1 and 1 166s Multiply -1 and 1 166s Multiply array([0., 0., 1.]) and array([[-1, 0, 0], 166s [ 0, 1, 0], 166s [ 0, 0, -1]]) 166s Function passed variables array([ 0., -1., 0.]) 166s Multiply -1 and 1 166s Multiply -1 and 1 166s Multiply array([ 0., -1., 0.]) and array([[-1, 0, 0], 166s [ 0, 1, 0], 166s [ 0, 0, -1]]) 166s Function passed variables array([ 0., 0., -1.]) 166s Multiply -1 and 1 166s Multiply -1 and 1 166s Multiply array([ 0., 0., -1.]) and array([[-1, 0, 0], 166s [ 0, 1, 0], 166s [ 0, 0, -1]]) 166s Function passed variables array([0., 1., 0.]) 166s Multiply -1 and 1 166s Multiply -1 and 1 166s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 166s [ 0, 1, 0], 166s [ 0, 0, -1]]) 166s Function passed variables array([1., 0., 0.]) 166s Multiply -1 and 1 166s Multiply -1 and 1 166s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 166s [ 0, 1, 0], 166s [ 0, 0, -1]]) 166s Function passed variables array([0., 1., 0.]) 166s Multiply -1 and 1 166s Multiply -1 and 1 166s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 166s [ 0, 1, 0], 166s [ 0, 0, -1]]) 166s Function passed variables array([1., 0., 0.]) 166s Multiply -1 and 1 166s Multiply -1 and 1 166s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 166s [ 0, 1, 0], 166s [ 0, 0, -1]]) 166s Function passed variables array([0., 1., 0.]) 166s Multiply -1 and 1 166s Multiply -1 and 1 166s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 166s [ 0, 1, 0], 166s [ 0, 0, -1]]) 166s Adding _axis.vector_convention2, found pre-existing names: ['_axis.vector', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[3]', '_axis.offset[1]', '_axis.key', '_axis.id', '_axis.offset[2]', '_axis.type', '_axis.vector[2]', '_axis.equipment', '_axis.offset[3]'] 166s _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]] 166s _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]] 166s 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']} 166s 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]] 166s _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']] 166s Recursion watch: call stack: ['_detector_axis.id', '_axis.offset'] 166s Aliases for _axis.offset: [] 166s Executing function for _axis.offset: 166s _axis.offset[1]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '-105.108', '0'] 166s _axis.offset[2]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '107.865', '0'] 166s _axis.offset[3]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] 166s Function passed variables 0.0 0.0 0.0 166s Function passed variables 0.0 0.0 0.0 166s Function passed variables 0.0 0.0 0.0 166s Function passed variables 0.0 0.0 0.0 166s Function passed variables 0.0 0.0 0.0 166s Function passed variables 0.0 0.0 0.0 166s Function passed variables 0.0 0.0 0.0 166s Function passed variables -105.108 107.865 0.0 166s Function passed variables 0.0 0.0 0.0 166s Adding _axis.offset, found pre-existing names: ['_axis.vector', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[3]', '_axis.offset[1]', '_axis.vector_convention2', '_axis.key', '_axis.id', '_axis.offset[2]', '_axis.type', '_axis.vector[2]', '_axis.equipment', '_axis.offset[3]'] 166s _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]] 166s _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]] 166s 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']} 166s 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]] 166s Adding _detector_axis.id, found pre-existing names: [] 166s _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']] 166s _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']] 166s _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']] 166s 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']} 166s Adding _detector_axis.type, found pre-existing names: ['_detector_axis.id'] 166s _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']] 166s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 166s 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.type']} 166s Adding _detector_axis.vector, found pre-existing names: ['_detector_axis.type', '_detector_axis.id'] 166s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 166s _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]] 166s 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.type', '_detector_axis.vector']}.. 166s Adding _detector_axis.vector_convention2, found pre-existing names: ['_detector_axis.type', '_detector_axis.id', '_detector_axis.vector'] 166s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 166s _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]] 166s 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.type', '_detector_axis.vector', '_detector_axis.vector_convention2']} 166s Adding _detector_axis.offset, found pre-existing names: ['_detector_axis.type', '_detector_axis.vector_convention2', '_detector_axis.id', '_detector_axis.vector'] 166s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 166s _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]] 166s 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.type', '_detector_axis.vector', '_detector_axis.vector_convention2', '_detector_axis.offset']} 166s Fixing item order for ['_detector_axis.id'] 166s **Tried pullbacks, obtained for detector_axis {'_detector_axis.id': [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_detector_axis.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_detector_axis.vector': [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]], '_detector_axis.vector_convention2': [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]], '_detector_axis.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]]} 166s 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']] 166s q is [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 166s DDL_DIC3.11.05 is a DDLm dictionary 166s Loopable cats:['dictionary_xref', 'dictionary_valid', 'enumeration_set', 'category_key', 'method', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias'] 166s Expansion list:{} 166s Expansion cat/obj values: {} 167s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']]}........ 167s DDL_DIC3.11.05 is a DDLm dictionary 167s Loopable cats:['dictionary_xref', 'dictionary_valid', 'enumeration_set', 'category_key', 'method', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias'] 167s Expansion list:{} 167s Expansion cat/obj values: {} 167s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']]} 167s DDL_DIC3.11.05 is a DDLm dictionary 167s Loopable cats:['dictionary_xref', 'dictionary_valid', 'enumeration_set', 'category_key', 'method', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias'] 167s Expansion list:{} 167s Expansion cat/obj values: {} 167s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']]} 167s DDL_DIC3.11.05 is a DDLm dictionary 167s Loopable cats:['dictionary_xref', 'dictionary_valid', 'enumeration_set', 'category_key', 'method', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias'] 167s Expansion list:{} 167s Expansion cat/obj values: {} 167s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']]} 167s DDL_DIC3.11.05 is a DDLm dictionary 167s Loopable cats:['dictionary_xref', 'dictionary_valid', 'enumeration_set', 'category_key', 'method', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias'] 167s Expansion list:{} 167s Expansion cat/obj values: {} 167s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']]} 167s DDL_DIC3.11.05 is a DDLm dictionary 167s Loopable cats:['dictionary_xref', 'dictionary_valid', 'enumeration_set', 'category_key', 'method', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias'] 167s Expansion list:{} 167s Expansion cat/obj values: {} 167s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']]} 167s New name: _external_cat.junkjunk 167s New name: _some_other_cat.more_junk 167s 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'] 167s DDL_DIC3.11.05 is a DDLm dictionary 167s Loopable cats:['dictionary_xref', 'dictionary_valid', 'enumeration_set', 'category_key', 'method', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias'] 167s Expansion list:{} 167s Expansion cat/obj values: {} 167s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']]} 167s DDL_DIC3.11.05 is a DDLm dictionary 167s Loopable cats:['dictionary_xref', 'dictionary_valid', 'enumeration_set', 'category_key', 'method', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias'] 167s Expansion list:{} 167s Expansion cat/obj values: {} 167s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']]} 167s DDL_DIC3.11.05 is a DDLm dictionary 167s Loopable cats:['dictionary_xref', 'dictionary_valid', 'enumeration_set', 'category_key', 'method', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias'] 167s Expansion list:{} 167s Expansion cat/obj values: {} 167s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']]} 167s DDL_DIC3.11.05 is a DDLm dictionary 167s Loopable cats:['dictionary_xref', 'dictionary_valid', 'enumeration_set', 'category_key', 'method', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias'] 167s Expansion list:{} 167s Expansion cat/obj values: {} 168s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']]}....... 168s DDL_DIC3.11.08 is a DDLm dictionary 168s Loopable cats:['dictionary_xref', 'dictionary_valid', 'enumeration_set', 'category_key', 'method', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias'] 168s Expansion list:{} 168s Expansion cat/obj values: {} 168s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']]} 168s DDL_DIC3.11.05 is a DDLm dictionary 168s Loopable cats:['dictionary_xref', 'dictionary_valid', 'enumeration_set', 'category_key', 'method', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias'] 168s Expansion list:{} 168s Expansion cat/obj values: {} 168s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']]} 168s DDL_DIC3.11.05 is a DDLm dictionary 168s Loopable cats:['dictionary_xref', 'dictionary_valid', 'enumeration_set', 'category_key', 'method', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias'] 168s Expansion list:{} 168s Expansion cat/obj values: {} 168s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']]} 168s DDL_DIC3.11.05 is a DDLm dictionary 168s Loopable cats:['dictionary_xref', 'dictionary_valid', 'enumeration_set', 'category_key', 'method', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias'] 168s Expansion list:{} 168s Expansion cat/obj values: {} 168s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']]} 168s New name: _external_cat.junkjunk 168s DDL_DIC3.11.05 is a DDLm dictionary 168s Loopable cats:['dictionary_xref', 'dictionary_valid', 'enumeration_set', 'category_key', 'method', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias'] 168s Expansion list:{} 168s Expansion cat/obj values: {} 168s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']]} 168s New name: _description.junkjunk 168s Real name for new definition is _description.junkjunk 168s DDL_DIC3.11.05 is a DDLm dictionary 168s Loopable cats:['dictionary_xref', 'dictionary_valid', 'enumeration_set', 'category_key', 'method', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias'] 168s Expansion list:{} 168s Expansion cat/obj values: {} 168s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']]} 168s DDL_DIC3.11.05 is a DDLm dictionary 168s Loopable cats:['dictionary_xref', 'dictionary_valid', 'enumeration_set', 'category_key', 'method', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias'] 168s Expansion list:{} 168s Expansion cat/obj values: {} 168s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']]} 168s New name: _description.junkjunk 168s 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'] 168s Writing DDL_DIC, 168s All blocks output. 168s DDL_DIC3.11.05 is a DDLm dictionary 168s Loopable cats:['dictionary_xref', 'dictionary_valid', 'enumeration_set', 'category_key', 'method', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias'] 168s Expansion list:{} 168s Expansion cat/obj values: {} 168s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']]} 168s DDL_DIC3.11.05 is a DDLm dictionary 168s Loopable cats:['dictionary_xref', 'dictionary_valid', 'enumeration_set', 'category_key', 'method', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias'] 168s Expansion list:{} 168s Expansion cat/obj values: {} 168s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']]}.../usr/lib/python3.13/unittest/case.py:603: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 168s self.setUp() 168s ResourceWarning: Enable tracemalloc to get the object allocation traceback 168s ............../tmp/autopkgtest.tsJCha/build.0RD/src/TestPyCIFRW.py:752: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 168s cif_as_text = open('tests/test.cif','r').read() 168s ResourceWarning: Enable tracemalloc to get the object allocation traceback 168s .....6:17: Trying to find one of data_value_1, start_sc_line 168s > _item_3 [can_have_bracket_here_if_1.0] 168s > ^ 168s ....6:17: Trying to find one of data_value_1, start_sc_line 168s > _item_3 [can_have_bracket_here_if_1.0] 168s > ^ 168s ................................./tmp/autopkgtest.tsJCha/build.0RD/src/TestPyCIFRW.py:840: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 168s open(self.testfile,"w").write(self.cf.WriteOut()) 168s ResourceWarning: Enable tracemalloc to get the object allocation traceback 168s ./tmp/autopkgtest.tsJCha/build.0RD/src/TestPyCIFRW.py:820: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 168s open(self.testfile,"w").write(self.cf.WriteOut()) 168s ResourceWarning: Enable tracemalloc to get the object allocation traceback 168s ./tmp/autopkgtest.tsJCha/build.0RD/src/TestPyCIFRW.py:831: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 168s open(self.testfile,"w").write(self.cf.WriteOut()) 168s ResourceWarning: Enable tracemalloc to get the object allocation traceback 168s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 168s > _item_1 ''' ''' ''' 168s > ^ 168s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 168s > _item_1 """ """ """ 168s > ^ 168s ./tmp/autopkgtest.tsJCha/build.0RD/src/TestPyCIFRW.py:949: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 168s s = open("tests/cif_template.cif","r").read() 168s ResourceWarning: Enable tracemalloc to get the object allocation traceback 168s ./usr/lib/python3/dist-packages/CifFile/StarFile.py:2413: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 168s template_string = open(template_file).read() 168s ResourceWarning: Enable tracemalloc to get the object allocation traceback 168s 168s DDL_DIC3.11.05 is a DDLm dictionary 168s Loopable cats:['dictionary_xref', 'dictionary_valid', 'enumeration_set', 'category_key', 'method', 'dictionary_audit', 'enumeration_default', 'description_example', 'alias'] 168s Expansion list:{} 168s Expansion cat/obj values: {} 168s Keys for categories{'dictionary_xref': [['_dictionary_xref.code']], 'dictionary_valid': [['_dictionary_valid.application']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']]} 168s [(5.65, None), (-76.24, 0.03), (8.0, 2.0), (6240.0, 30.0), (552000.0, 2000.0)] 168s WARNING: ValidCifFile will be removed in the next release. 168s anbf_novel1.0 is a DDL1 dictionary 168s 1 invalid items found 168s 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s WARNING: tests/test3_latin1.cif violates standard (latin1 encoding instead of UTF8). 168s Writing Testblock, 168s All blocks output. 168s Writing tough_one, 168s Found line folded string for prefixing... 168s All blocks output. 168s Found prefix CIF:> 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s Writing Testblock, 168s All blocks output. 168s Writing Test, 168s All blocks output. 168s 168s loop_ 168s _Item_Name_1 168s _item_name#2 168s _item_%$#3 168s 1 'hello' 15.462 168s 2 'good_bye' -99.34 168s 3 'a space' 10804 168s 4 '# 4' 0.0001 168s _non_loop_item 'Non loop string item' 168s _number_item 15.65 168s _planet 'Saturn' 168s _satellite 'Titan' 168s _rings 'True' 168s loop_ 168s _ck_1 168s _Ck_2 168s _stuff 168s '1' 'ho' 'Q' 168s '1' 'ho' 'W' 168s '1' 'ho' 'E' 168s '2' 'ho' 'R' 168s '2' 'ho' 'T' 168s '2' 'ho' 'Y' 168s '3' 'ho' 'U' 168s '3' 'ho' 'I' 168s '3' 'ho' 'O' 168s Compound keyed packet: ['2', 'b', 'Y'] 168s Keyed packet: [2, 'good_bye', -99.34] 168s Test pack: [1, 'hello', 15.462] 168s Test pack: [2, 'good_bye', -99.34] 168s Test pack: [3, 'a space', 10804] 168s Test pack: [4, '# 4', 0.0001] 168s Keyed packet: ['C4A', '0.7192(3)', '-0.0050(2)', '0.9236(3)', '0.0383(7)', 'Uani', 'd', '.', '1', '.', '.', 'C'] 168s Keyed packet: ['C4A', '0.0371(16)', '0.0312(15)', '0.0445(17)', '-0.0042(12)', '-0.0060(13)', '-0.0019(13)'] 168s Before packet removal 168s 168s loop_ 168s _Item_Name_1 168s _item_name#2 168s _item_%$#3 168s 1 'hello' 15.462 168s 2 'good_bye' -99.34 168s 3 'a space' 10804 168s 4 '# 4' 0.0001 168s _non_loop_item 'Non loop string item' 168s _number_item 15.65 168s _planet 'Saturn' 168s _satellite 'Titan' 168s _rings 'True' 168s loop_ 168s _ck_1 168s _Ck_2 168s _stuff 168s '1' 'r' 'Q' 168s '1' 'g' 'W' 168s '1' 'b' 'E' 168s '2' 'r' 'R' 168s '2' 'g' 'T' 168s '2' 'b' 'Y' 168s '3' 'r' 'U' 168s '3' 'g' 'I' 168s '3' 'b' 'O' 168s After packet 3 removal: 168s Keyed packet: [2, 'good_bye', -99.34] 168s Keyed packet: [4, '# 4', 0.0001] 168s After packet removal: 168s 168s loop_ 168s _Item_Name_1 168s _item_name#2 168s _item_%$#3 168s 1 'hello' 15.462 168s 2 'good_bye' -99.34 168s 4 '# 4' 0.0001 168s _non_loop_item 'Non loop string item' 168s _number_item 15.65 168s _planet 'Saturn' 168s _satellite 'Titan' 168s _rings 'True' 168s loop_ 168s _ck_1 168s _Ck_2 168s _stuff 168s '1' 'r' 'Q' 168s '1' 'g' 'W' 168s '1' 'b' 'E' 168s '2' 'r' 'R' 168s '2' 'g' 'T' 168s '2' 'b' 'Y' 168s '3' 'r' 'U' 168s '3' 'g' 'I' 168s '3' 'b' 'O' 168s Writing Toplevel, 168s All blocks output. 168s 168s ########################################################################## 168s # Crystallographic Information Format file 168s # Produced by PyCifRW module 168s # 168s # This is a CIF file. CIF has been adopted by the International 168s # Union of Crystallography as the standard for data archiving and 168s # transmission. 168s # 168s # For information on this file format, follow the CIF links at 168s # http://www.iucr.org 168s ########################################################################## 168s 168s data_Toplevel 168s 168s 168s save_1 168s 168s _s1_item1 b 168s 168s save_ 168s 168s 168s save_12 168s 168s _s12_item1 c 168s 168s save_ 168s 168s 168s save_13 168s 168s _s13_item1 d 168s 168s save_ 168s 168s 168s save_2 168s 168s _s2_item1 f 168s 168s save_ 168s 168s 168s save_21 168s 168s _s21_item1 g 168s 168s save_ 168s 168s 168s save_211 168s 168s _s211_item1 h 168s 168s save_ 168s 168s 168s save_212 168s 168s _s212_item1 i 168s 168s save_ 168s 168s 168s save_22 168s 168s _s22_item1 j 168s 168s save_ 168s 168s 168s save_toplevel 168s 168s _item_1 k 168s 168s save_ 168s 168s _item_1 a 168s _item_2 e 168s Writing testblock, 168s All blocks output. 168s Writing testblock, 168s All blocks output. 168s vector is ['1', '2', '3'] 168s Writing testblock, 168s All blocks output. 168s vector is [['1', '2', '3'], ['11', '12', '13'], ['-1.0', '1.0', '0.0']] 168s next end 1 168s next end 78 168s Start 11, last_end 1 168s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 168s Start 29, last_end 1 168s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 168s next end 1 168s next end 78 168s Start 11, last_end 1 168s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11}.. 168s ---------------------------------------------------------------------- 168s Ran 182 tests in 79.279s 168s 168s OK (skipped=1, expected failures=2) 168s 168s Start 29, last_end 1 168s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 168s next end 1 168s next end 78 168s Start 11, last_end 1 168s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 168s Start 29, last_end 1 168s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 168s Writing test, 168s All blocks output. 169s autopkgtest [05:55:07]: test command1: -----------------------] 169s autopkgtest [05:55:07]: test command1: - - - - - - - - - - results - - - - - - - - - - 169s command1 PASS 170s autopkgtest [05:55:08]: test pybuild-autopkgtest: preparing testbed 170s Reading package lists... 170s Building dependency tree... 170s Reading state information... 170s Solving dependencies... 170s The following NEW packages will be installed: 170s autoconf automake autopoint autotools-dev build-essential cpp cpp-15 170s cpp-15-x86-64-linux-gnu cpp-x86-64-linux-gnu debhelper debugedit 170s dh-autoreconf dh-python dh-strip-nondeterminism dwz g++ g++-15 170s g++-15-x86-64-linux-gnu g++-x86-64-linux-gnu gcc gcc-15 170s gcc-15-x86-64-linux-gnu gcc-x86-64-linux-gnu gettext iconx intltool-debian 170s libarchive-zip-perl libasan8 libcc1-0 libdebhelper-perl libexpat1-dev 170s libfile-stripnondeterminism-perl libgcc-15-dev libgomp1 libhwasan0 libisl23 170s libitm1 libjs-jquery libjs-sphinxdoc libjs-underscore liblsan0 libmpc3 170s libpython3-all-dev libpython3-dev libpython3.13-dev libquadmath0 170s libstdc++-15-dev libtool libtsan2 libubsan1 libxpm4 m4 noweb po-debconf 170s pybuild-plugin-autopkgtest python3-all python3-all-dev python3-dev 170s python3-iniconfig python3-pluggy python3-pytest python3.13-dev tex-common 170s zlib1g-dev 170s 0 upgraded, 64 newly installed, 0 to remove and 0 not upgraded. 170s Need to get 83.8 MB of archives. 170s After this operation, 287 MB of additional disk space will be used. 170s Get:1 http://ftpmaster.internal/ubuntu resolute/main amd64 m4 amd64 1.4.20-2 [217 kB] 170s Get:2 http://ftpmaster.internal/ubuntu resolute/main amd64 autoconf all 2.72-3.1ubuntu1 [384 kB] 170s Get:3 http://ftpmaster.internal/ubuntu resolute/main amd64 autotools-dev all 20240727.1 [43.4 kB] 170s Get:4 http://ftpmaster.internal/ubuntu resolute/main amd64 automake all 1:1.18.1-2 [581 kB] 170s Get:5 http://ftpmaster.internal/ubuntu resolute/main amd64 autopoint all 0.23.1-2build2 [619 kB] 170s Get:6 http://ftpmaster.internal/ubuntu resolute/main amd64 libisl23 amd64 0.27-1 [685 kB] 170s Get:7 http://ftpmaster.internal/ubuntu resolute/main amd64 libmpc3 amd64 1.3.1-2 [54.8 kB] 170s Get:8 http://ftpmaster.internal/ubuntu resolute/main amd64 cpp-15-x86-64-linux-gnu amd64 15.2.0-7ubuntu1 [12.9 MB] 171s Get:9 http://ftpmaster.internal/ubuntu resolute/main amd64 cpp-15 amd64 15.2.0-7ubuntu1 [1026 B] 171s Get:10 http://ftpmaster.internal/ubuntu resolute/main amd64 cpp-x86-64-linux-gnu amd64 4:15.2.0-4ubuntu1 [5746 B] 171s Get:11 http://ftpmaster.internal/ubuntu resolute/main amd64 cpp amd64 4:15.2.0-4ubuntu1 [22.4 kB] 171s Get:12 http://ftpmaster.internal/ubuntu resolute/main amd64 libcc1-0 amd64 15.2.0-7ubuntu1 [47.4 kB] 171s Get:13 http://ftpmaster.internal/ubuntu resolute/main amd64 libgomp1 amd64 15.2.0-7ubuntu1 [151 kB] 171s Get:14 http://ftpmaster.internal/ubuntu resolute/main amd64 libitm1 amd64 15.2.0-7ubuntu1 [29.7 kB] 171s Get:15 http://ftpmaster.internal/ubuntu resolute/main amd64 libasan8 amd64 15.2.0-7ubuntu1 [3071 kB] 171s Get:16 http://ftpmaster.internal/ubuntu resolute/main amd64 liblsan0 amd64 15.2.0-7ubuntu1 [1360 kB] 171s Get:17 http://ftpmaster.internal/ubuntu resolute/main amd64 libtsan2 amd64 15.2.0-7ubuntu1 [2757 kB] 171s Get:18 http://ftpmaster.internal/ubuntu resolute/main amd64 libubsan1 amd64 15.2.0-7ubuntu1 [1210 kB] 171s Get:19 http://ftpmaster.internal/ubuntu resolute/main amd64 libhwasan0 amd64 15.2.0-7ubuntu1 [1685 kB] 171s Get:20 http://ftpmaster.internal/ubuntu resolute/main amd64 libquadmath0 amd64 15.2.0-7ubuntu1 [153 kB] 171s Get:21 http://ftpmaster.internal/ubuntu resolute/main amd64 libgcc-15-dev amd64 15.2.0-7ubuntu1 [2864 kB] 171s Get:22 http://ftpmaster.internal/ubuntu resolute/main amd64 gcc-15-x86-64-linux-gnu amd64 15.2.0-7ubuntu1 [25.4 MB] 171s Get:23 http://ftpmaster.internal/ubuntu resolute/main amd64 gcc-15 amd64 15.2.0-7ubuntu1 [524 kB] 171s Get:24 http://ftpmaster.internal/ubuntu resolute/main amd64 gcc-x86-64-linux-gnu amd64 4:15.2.0-4ubuntu1 [1208 B] 171s Get:25 http://ftpmaster.internal/ubuntu resolute/main amd64 gcc amd64 4:15.2.0-4ubuntu1 [5024 B] 171s Get:26 http://ftpmaster.internal/ubuntu resolute/main amd64 libstdc++-15-dev amd64 15.2.0-7ubuntu1 [2573 kB] 171s Get:27 http://ftpmaster.internal/ubuntu resolute/main amd64 g++-15-x86-64-linux-gnu amd64 15.2.0-7ubuntu1 [14.4 MB] 172s Get:28 http://ftpmaster.internal/ubuntu resolute/main amd64 g++-15 amd64 15.2.0-7ubuntu1 [23.7 kB] 172s Get:29 http://ftpmaster.internal/ubuntu resolute/main amd64 g++-x86-64-linux-gnu amd64 4:15.2.0-4ubuntu1 [966 B] 172s Get:30 http://ftpmaster.internal/ubuntu resolute/main amd64 g++ amd64 4:15.2.0-4ubuntu1 [1100 B] 172s Get:31 http://ftpmaster.internal/ubuntu resolute/main amd64 build-essential amd64 12.12ubuntu1 [5080 B] 172s Get:32 http://ftpmaster.internal/ubuntu resolute/main amd64 libdebhelper-perl all 13.24.2ubuntu1 [95.7 kB] 172s Get:33 http://ftpmaster.internal/ubuntu resolute/main amd64 libtool all 2.5.4-7 [169 kB] 172s Get:34 http://ftpmaster.internal/ubuntu resolute/main amd64 dh-autoreconf all 21 [12.5 kB] 172s Get:35 http://ftpmaster.internal/ubuntu resolute/main amd64 libarchive-zip-perl all 1.68-1 [90.2 kB] 172s Get:36 http://ftpmaster.internal/ubuntu resolute/main amd64 libfile-stripnondeterminism-perl all 1.15.0-1 [20.5 kB] 172s Get:37 http://ftpmaster.internal/ubuntu resolute/main amd64 dh-strip-nondeterminism all 1.15.0-1 [5090 B] 172s Get:38 http://ftpmaster.internal/ubuntu resolute/main amd64 debugedit amd64 1:5.2-3 [49.9 kB] 172s Get:39 http://ftpmaster.internal/ubuntu resolute/main amd64 dwz amd64 0.16-2 [115 kB] 172s Get:40 http://ftpmaster.internal/ubuntu resolute/main amd64 gettext amd64 0.23.1-2build2 [1043 kB] 172s Get:41 http://ftpmaster.internal/ubuntu resolute/main amd64 intltool-debian all 0.35.0+20060710.6 [23.2 kB] 172s Get:42 http://ftpmaster.internal/ubuntu resolute/main amd64 po-debconf all 1.0.21+nmu1 [233 kB] 172s Get:43 http://ftpmaster.internal/ubuntu resolute/main amd64 debhelper all 13.24.2ubuntu1 [896 kB] 172s Get:44 http://ftpmaster.internal/ubuntu resolute/universe amd64 dh-python all 6.20250414 [119 kB] 172s Get:45 http://ftpmaster.internal/ubuntu resolute/main amd64 libxpm4 amd64 1:3.5.17-1build2 [36.5 kB] 172s Get:46 http://ftpmaster.internal/ubuntu resolute/universe amd64 iconx amd64 9.5.25a-2 [176 kB] 172s Get:47 http://ftpmaster.internal/ubuntu resolute/main amd64 libexpat1-dev amd64 2.7.3-1 [143 kB] 172s Get:48 http://ftpmaster.internal/ubuntu resolute/main amd64 libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [328 kB] 172s Get:49 http://ftpmaster.internal/ubuntu resolute/main amd64 libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [118 kB] 172s Get:50 http://ftpmaster.internal/ubuntu resolute/main amd64 libjs-sphinxdoc all 8.2.3-1ubuntu2 [28.0 kB] 172s Get:51 http://ftpmaster.internal/ubuntu resolute/main amd64 zlib1g-dev amd64 1:1.3.dfsg+really1.3.1-1ubuntu2 [898 kB] 172s Get:52 http://ftpmaster.internal/ubuntu resolute/main amd64 libpython3.13-dev amd64 3.13.9-1 [5821 kB] 172s Get:53 http://ftpmaster.internal/ubuntu resolute/main amd64 libpython3-dev amd64 3.13.7-1 [10.8 kB] 172s Get:54 http://ftpmaster.internal/ubuntu resolute/main amd64 libpython3-all-dev amd64 3.13.7-1 [908 B] 172s Get:55 http://ftpmaster.internal/ubuntu resolute/universe amd64 pybuild-plugin-autopkgtest all 6.20250414 [1746 B] 172s Get:56 http://ftpmaster.internal/ubuntu resolute/main amd64 python3-all amd64 3.13.7-1 [884 B] 172s Get:57 http://ftpmaster.internal/ubuntu resolute/main amd64 python3.13-dev amd64 3.13.9-1 [508 kB] 172s Get:58 http://ftpmaster.internal/ubuntu resolute/main amd64 python3-dev amd64 3.13.7-1 [26.6 kB] 172s Get:59 http://ftpmaster.internal/ubuntu resolute/main amd64 python3-all-dev amd64 3.13.7-1 [906 B] 172s Get:60 http://ftpmaster.internal/ubuntu resolute/universe amd64 python3-iniconfig all 2.1.0-1 [6840 B] 172s Get:61 http://ftpmaster.internal/ubuntu resolute/universe amd64 python3-pluggy all 1.6.0-1 [21.0 kB] 172s Get:62 http://ftpmaster.internal/ubuntu resolute/universe amd64 python3-pytest all 8.3.5-2 [252 kB] 172s Get:63 http://ftpmaster.internal/ubuntu resolute/universe amd64 tex-common all 6.19 [29.8 kB] 172s Get:64 http://ftpmaster.internal/ubuntu resolute/universe amd64 noweb amd64 2.13-2 [653 kB] 172s Fetched 83.8 MB in 2s (50.7 MB/s) 172s Selecting previously unselected package m4. 172s (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 ... 84062 files and directories currently installed.) 172s Preparing to unpack .../00-m4_1.4.20-2_amd64.deb ... 172s Unpacking m4 (1.4.20-2) ... 172s Selecting previously unselected package autoconf. 172s Preparing to unpack .../01-autoconf_2.72-3.1ubuntu1_all.deb ... 172s Unpacking autoconf (2.72-3.1ubuntu1) ... 172s Selecting previously unselected package autotools-dev. 172s Preparing to unpack .../02-autotools-dev_20240727.1_all.deb ... 172s Unpacking autotools-dev (20240727.1) ... 172s Selecting previously unselected package automake. 172s Preparing to unpack .../03-automake_1%3a1.18.1-2_all.deb ... 172s Unpacking automake (1:1.18.1-2) ... 172s Selecting previously unselected package autopoint. 172s Preparing to unpack .../04-autopoint_0.23.1-2build2_all.deb ... 172s Unpacking autopoint (0.23.1-2build2) ... 172s Selecting previously unselected package libisl23:amd64. 172s Preparing to unpack .../05-libisl23_0.27-1_amd64.deb ... 172s Unpacking libisl23:amd64 (0.27-1) ... 172s Selecting previously unselected package libmpc3:amd64. 172s Preparing to unpack .../06-libmpc3_1.3.1-2_amd64.deb ... 172s Unpacking libmpc3:amd64 (1.3.1-2) ... 172s Selecting previously unselected package cpp-15-x86-64-linux-gnu. 172s Preparing to unpack .../07-cpp-15-x86-64-linux-gnu_15.2.0-7ubuntu1_amd64.deb ... 172s Unpacking cpp-15-x86-64-linux-gnu (15.2.0-7ubuntu1) ... 172s Selecting previously unselected package cpp-15. 172s Preparing to unpack .../08-cpp-15_15.2.0-7ubuntu1_amd64.deb ... 172s Unpacking cpp-15 (15.2.0-7ubuntu1) ... 172s Selecting previously unselected package cpp-x86-64-linux-gnu. 172s Preparing to unpack .../09-cpp-x86-64-linux-gnu_4%3a15.2.0-4ubuntu1_amd64.deb ... 172s Unpacking cpp-x86-64-linux-gnu (4:15.2.0-4ubuntu1) ... 172s Selecting previously unselected package cpp. 172s Preparing to unpack .../10-cpp_4%3a15.2.0-4ubuntu1_amd64.deb ... 172s Unpacking cpp (4:15.2.0-4ubuntu1) ... 172s Selecting previously unselected package libcc1-0:amd64. 172s Preparing to unpack .../11-libcc1-0_15.2.0-7ubuntu1_amd64.deb ... 172s Unpacking libcc1-0:amd64 (15.2.0-7ubuntu1) ... 172s Selecting previously unselected package libgomp1:amd64. 172s Preparing to unpack .../12-libgomp1_15.2.0-7ubuntu1_amd64.deb ... 172s Unpacking libgomp1:amd64 (15.2.0-7ubuntu1) ... 172s Selecting previously unselected package libitm1:amd64. 172s Preparing to unpack .../13-libitm1_15.2.0-7ubuntu1_amd64.deb ... 172s Unpacking libitm1:amd64 (15.2.0-7ubuntu1) ... 172s Selecting previously unselected package libasan8:amd64. 172s Preparing to unpack .../14-libasan8_15.2.0-7ubuntu1_amd64.deb ... 172s Unpacking libasan8:amd64 (15.2.0-7ubuntu1) ... 173s Selecting previously unselected package liblsan0:amd64. 173s Preparing to unpack .../15-liblsan0_15.2.0-7ubuntu1_amd64.deb ... 173s Unpacking liblsan0:amd64 (15.2.0-7ubuntu1) ... 173s Selecting previously unselected package libtsan2:amd64. 173s Preparing to unpack .../16-libtsan2_15.2.0-7ubuntu1_amd64.deb ... 173s Unpacking libtsan2:amd64 (15.2.0-7ubuntu1) ... 173s Selecting previously unselected package libubsan1:amd64. 173s Preparing to unpack .../17-libubsan1_15.2.0-7ubuntu1_amd64.deb ... 173s Unpacking libubsan1:amd64 (15.2.0-7ubuntu1) ... 173s Selecting previously unselected package libhwasan0:amd64. 173s Preparing to unpack .../18-libhwasan0_15.2.0-7ubuntu1_amd64.deb ... 173s Unpacking libhwasan0:amd64 (15.2.0-7ubuntu1) ... 173s Selecting previously unselected package libquadmath0:amd64. 173s Preparing to unpack .../19-libquadmath0_15.2.0-7ubuntu1_amd64.deb ... 173s Unpacking libquadmath0:amd64 (15.2.0-7ubuntu1) ... 173s Selecting previously unselected package libgcc-15-dev:amd64. 173s Preparing to unpack .../20-libgcc-15-dev_15.2.0-7ubuntu1_amd64.deb ... 173s Unpacking libgcc-15-dev:amd64 (15.2.0-7ubuntu1) ... 173s Selecting previously unselected package gcc-15-x86-64-linux-gnu. 173s Preparing to unpack .../21-gcc-15-x86-64-linux-gnu_15.2.0-7ubuntu1_amd64.deb ... 173s Unpacking gcc-15-x86-64-linux-gnu (15.2.0-7ubuntu1) ... 173s Selecting previously unselected package gcc-15. 173s Preparing to unpack .../22-gcc-15_15.2.0-7ubuntu1_amd64.deb ... 173s Unpacking gcc-15 (15.2.0-7ubuntu1) ... 173s Selecting previously unselected package gcc-x86-64-linux-gnu. 173s Preparing to unpack .../23-gcc-x86-64-linux-gnu_4%3a15.2.0-4ubuntu1_amd64.deb ... 173s Unpacking gcc-x86-64-linux-gnu (4:15.2.0-4ubuntu1) ... 173s Selecting previously unselected package gcc. 173s Preparing to unpack .../24-gcc_4%3a15.2.0-4ubuntu1_amd64.deb ... 173s Unpacking gcc (4:15.2.0-4ubuntu1) ... 173s Selecting previously unselected package libstdc++-15-dev:amd64. 173s Preparing to unpack .../25-libstdc++-15-dev_15.2.0-7ubuntu1_amd64.deb ... 173s Unpacking libstdc++-15-dev:amd64 (15.2.0-7ubuntu1) ... 173s Selecting previously unselected package g++-15-x86-64-linux-gnu. 173s Preparing to unpack .../26-g++-15-x86-64-linux-gnu_15.2.0-7ubuntu1_amd64.deb ... 173s Unpacking g++-15-x86-64-linux-gnu (15.2.0-7ubuntu1) ... 173s Selecting previously unselected package g++-15. 173s Preparing to unpack .../27-g++-15_15.2.0-7ubuntu1_amd64.deb ... 173s Unpacking g++-15 (15.2.0-7ubuntu1) ... 173s Selecting previously unselected package g++-x86-64-linux-gnu. 173s Preparing to unpack .../28-g++-x86-64-linux-gnu_4%3a15.2.0-4ubuntu1_amd64.deb ... 173s Unpacking g++-x86-64-linux-gnu (4:15.2.0-4ubuntu1) ... 173s Selecting previously unselected package g++. 173s Preparing to unpack .../29-g++_4%3a15.2.0-4ubuntu1_amd64.deb ... 173s Unpacking g++ (4:15.2.0-4ubuntu1) ... 173s Selecting previously unselected package build-essential. 173s Preparing to unpack .../30-build-essential_12.12ubuntu1_amd64.deb ... 173s Unpacking build-essential (12.12ubuntu1) ... 173s Selecting previously unselected package libdebhelper-perl. 173s Preparing to unpack .../31-libdebhelper-perl_13.24.2ubuntu1_all.deb ... 173s Unpacking libdebhelper-perl (13.24.2ubuntu1) ... 173s Selecting previously unselected package libtool. 173s Preparing to unpack .../32-libtool_2.5.4-7_all.deb ... 173s Unpacking libtool (2.5.4-7) ... 173s Selecting previously unselected package dh-autoreconf. 173s Preparing to unpack .../33-dh-autoreconf_21_all.deb ... 173s Unpacking dh-autoreconf (21) ... 173s Selecting previously unselected package libarchive-zip-perl. 173s Preparing to unpack .../34-libarchive-zip-perl_1.68-1_all.deb ... 173s Unpacking libarchive-zip-perl (1.68-1) ... 173s Selecting previously unselected package libfile-stripnondeterminism-perl. 173s Preparing to unpack .../35-libfile-stripnondeterminism-perl_1.15.0-1_all.deb ... 173s Unpacking libfile-stripnondeterminism-perl (1.15.0-1) ... 173s Selecting previously unselected package dh-strip-nondeterminism. 173s Preparing to unpack .../36-dh-strip-nondeterminism_1.15.0-1_all.deb ... 173s Unpacking dh-strip-nondeterminism (1.15.0-1) ... 173s Selecting previously unselected package debugedit. 173s Preparing to unpack .../37-debugedit_1%3a5.2-3_amd64.deb ... 173s Unpacking debugedit (1:5.2-3) ... 173s Selecting previously unselected package dwz. 173s Preparing to unpack .../38-dwz_0.16-2_amd64.deb ... 173s Unpacking dwz (0.16-2) ... 173s Selecting previously unselected package gettext. 173s Preparing to unpack .../39-gettext_0.23.1-2build2_amd64.deb ... 173s Unpacking gettext (0.23.1-2build2) ... 173s Selecting previously unselected package intltool-debian. 173s Preparing to unpack .../40-intltool-debian_0.35.0+20060710.6_all.deb ... 173s Unpacking intltool-debian (0.35.0+20060710.6) ... 173s Selecting previously unselected package po-debconf. 173s Preparing to unpack .../41-po-debconf_1.0.21+nmu1_all.deb ... 173s Unpacking po-debconf (1.0.21+nmu1) ... 173s Selecting previously unselected package debhelper. 173s Preparing to unpack .../42-debhelper_13.24.2ubuntu1_all.deb ... 173s Unpacking debhelper (13.24.2ubuntu1) ... 173s Selecting previously unselected package dh-python. 173s Preparing to unpack .../43-dh-python_6.20250414_all.deb ... 173s Unpacking dh-python (6.20250414) ... 173s Selecting previously unselected package libxpm4:amd64. 173s Preparing to unpack .../44-libxpm4_1%3a3.5.17-1build2_amd64.deb ... 173s Unpacking libxpm4:amd64 (1:3.5.17-1build2) ... 173s Selecting previously unselected package iconx. 173s Preparing to unpack .../45-iconx_9.5.25a-2_amd64.deb ... 173s Unpacking iconx (9.5.25a-2) ... 173s Selecting previously unselected package libexpat1-dev:amd64. 173s Preparing to unpack .../46-libexpat1-dev_2.7.3-1_amd64.deb ... 173s Unpacking libexpat1-dev:amd64 (2.7.3-1) ... 173s Selecting previously unselected package libjs-jquery. 173s Preparing to unpack .../47-libjs-jquery_3.6.1+dfsg+~3.5.14-1_all.deb ... 173s Unpacking libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 173s Selecting previously unselected package libjs-underscore. 173s Preparing to unpack .../48-libjs-underscore_1.13.4~dfsg+~1.11.4-3_all.deb ... 173s Unpacking libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 173s Selecting previously unselected package libjs-sphinxdoc. 174s Preparing to unpack .../49-libjs-sphinxdoc_8.2.3-1ubuntu2_all.deb ... 174s Unpacking libjs-sphinxdoc (8.2.3-1ubuntu2) ... 174s Selecting previously unselected package zlib1g-dev:amd64. 174s Preparing to unpack .../50-zlib1g-dev_1%3a1.3.dfsg+really1.3.1-1ubuntu2_amd64.deb ... 174s Unpacking zlib1g-dev:amd64 (1:1.3.dfsg+really1.3.1-1ubuntu2) ... 174s Selecting previously unselected package libpython3.13-dev:amd64. 174s Preparing to unpack .../51-libpython3.13-dev_3.13.9-1_amd64.deb ... 174s Unpacking libpython3.13-dev:amd64 (3.13.9-1) ... 174s Selecting previously unselected package libpython3-dev:amd64. 174s Preparing to unpack .../52-libpython3-dev_3.13.7-1_amd64.deb ... 174s Unpacking libpython3-dev:amd64 (3.13.7-1) ... 174s Selecting previously unselected package libpython3-all-dev:amd64. 174s Preparing to unpack .../53-libpython3-all-dev_3.13.7-1_amd64.deb ... 174s Unpacking libpython3-all-dev:amd64 (3.13.7-1) ... 174s Selecting previously unselected package pybuild-plugin-autopkgtest. 174s Preparing to unpack .../54-pybuild-plugin-autopkgtest_6.20250414_all.deb ... 174s Unpacking pybuild-plugin-autopkgtest (6.20250414) ... 174s Selecting previously unselected package python3-all. 174s Preparing to unpack .../55-python3-all_3.13.7-1_amd64.deb ... 174s Unpacking python3-all (3.13.7-1) ... 174s Selecting previously unselected package python3.13-dev. 174s Preparing to unpack .../56-python3.13-dev_3.13.9-1_amd64.deb ... 174s Unpacking python3.13-dev (3.13.9-1) ... 174s Selecting previously unselected package python3-dev. 174s Preparing to unpack .../57-python3-dev_3.13.7-1_amd64.deb ... 174s Unpacking python3-dev (3.13.7-1) ... 174s Selecting previously unselected package python3-all-dev. 174s Preparing to unpack .../58-python3-all-dev_3.13.7-1_amd64.deb ... 174s Unpacking python3-all-dev (3.13.7-1) ... 174s Selecting previously unselected package python3-iniconfig. 174s Preparing to unpack .../59-python3-iniconfig_2.1.0-1_all.deb ... 174s Unpacking python3-iniconfig (2.1.0-1) ... 174s Selecting previously unselected package python3-pluggy. 174s Preparing to unpack .../60-python3-pluggy_1.6.0-1_all.deb ... 174s Unpacking python3-pluggy (1.6.0-1) ... 174s Selecting previously unselected package python3-pytest. 174s Preparing to unpack .../61-python3-pytest_8.3.5-2_all.deb ... 174s Unpacking python3-pytest (8.3.5-2) ... 174s Selecting previously 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174s Setting up gcc-15 (15.2.0-7ubuntu1) ... 174s Setting up libpython3-all-dev:amd64 (3.13.7-1) ... 174s Setting up python3-dev (3.13.7-1) ... 174s Setting up cpp (4:15.2.0-4ubuntu1) ... 174s Setting up g++-x86-64-linux-gnu (4:15.2.0-4ubuntu1) ... 174s Setting up g++-15 (15.2.0-7ubuntu1) ... 174s Setting up python3-all-dev (3.13.7-1) ... 174s Setting up libtool (2.5.4-7) ... 174s Setting up gcc (4:15.2.0-4ubuntu1) ... 174s Setting up dh-autoreconf (21) ... 174s Setting up g++ (4:15.2.0-4ubuntu1) ... 174s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 174s Setting up build-essential (12.12ubuntu1) ... 174s Setting up debhelper (13.24.2ubuntu1) ... 174s Setting up pybuild-plugin-autopkgtest (6.20250414) ... 174s Processing triggers for install-info (7.2-5) ... 174s Processing triggers for libc-bin (2.42-2ubuntu2) ... 174s Processing triggers for man-db (2.13.1-1) ... 176s autopkgtest [05:55:14]: test pybuild-autopkgtest: pybuild-autopkgtest 176s autopkgtest [05:55:14]: test pybuild-autopkgtest: [----------------------- 176s pybuild-autopkgtest 176s I: pybuild base:311: cd /tmp/autopkgtest.tsJCha/autopkgtest_tmp/build; python3.13 -m pytest -v TestPyCIFRW.py 177s ============================= test session starts ============================== 177s platform linux -- Python 3.13.9, pytest-8.3.5, pluggy-1.6.0 -- /usr/bin/python3.13 177s cachedir: .pytest_cache 177s rootdir: /tmp/autopkgtest.tsJCha/autopkgtest_tmp/build 177s plugins: typeguard-4.4.2 177s collecting ... collected 182 items 177s 177s TestPyCIFRW.py::BasicUtilitiesTestCase::testAddIndent PASSED [ 0%] 177s TestPyCIFRW.py::BasicUtilitiesTestCase::testCorrectEnding PASSED [ 1%] 177s TestPyCIFRW.py::BasicUtilitiesTestCase::testFinalBackslash PASSED [ 1%] 177s TestPyCIFRW.py::BasicUtilitiesTestCase::testFoldingRemoval PASSED [ 2%] 177s TestPyCIFRW.py::BasicUtilitiesTestCase::testManyLineEndings PASSED [ 2%] 177s TestPyCIFRW.py::BasicUtilitiesTestCase::testOptionalBreak PASSED [ 3%] 177s TestPyCIFRW.py::BasicUtilitiesTestCase::testPlainLineFolding PASSED [ 3%] 177s TestPyCIFRW.py::BasicUtilitiesTestCase::testPreWrappedFolding PASSED [ 4%] 177s TestPyCIFRW.py::BasicUtilitiesTestCase::testPrefixAndFold PASSED [ 4%] 177s TestPyCIFRW.py::BasicUtilitiesTestCase::testRemoveIndent PASSED [ 5%] 177s TestPyCIFRW.py::BasicUtilitiesTestCase::testReverseIndent PASSED [ 6%] 177s TestPyCIFRW.py::BasicUtilitiesTestCase::testStarList PASSED [ 6%] 177s TestPyCIFRW.py::BasicUtilitiesTestCase::testStringiness PASSED [ 7%] 177s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrailingBackslash PASSED [ 7%] 177s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrickyFoldingRemoval PASSED [ 8%] 177s TestPyCIFRW.py::BlockRWTestCase::testBadNameSet PASSED [ 8%] 177s TestPyCIFRW.py::BlockRWTestCase::testBadStringSet PASSED [ 9%] 177s TestPyCIFRW.py::BlockRWTestCase::testEmptyString PASSED [ 9%] 177s TestPyCIFRW.py::BlockRWTestCase::testMoreBadStrings PASSED [ 10%] 177s TestPyCIFRW.py::BlockRWTestCase::testStringSet PASSED [ 10%] 177s TestPyCIFRW.py::BlockRWTestCase::testTooLongLoopSet PASSED [ 11%] 177s TestPyCIFRW.py::BlockRWTestCase::testTooLongSet PASSED [ 12%] 177s TestPyCIFRW.py::BlockRWTestCase::testTupleComplexSet PASSED [ 12%] 177s TestPyCIFRW.py::BlockRWTestCase::testTupleNumberSet PASSED [ 13%] 177s TestPyCIFRW.py::BlockChangeTestCase::testAddToLoop PASSED [ 13%] 177s TestPyCIFRW.py::BlockChangeTestCase::testBadAddToLoop PASSED [ 14%] 177s TestPyCIFRW.py::BlockChangeTestCase::testChangeLoop PASSED [ 14%] 177s TestPyCIFRW.py::BlockChangeTestCase::testDataNameCase PASSED [ 15%] 177s TestPyCIFRW.py::BlockChangeTestCase::testFromBlockSet PASSED [ 15%] 177s TestPyCIFRW.py::BlockChangeTestCase::testFullLoopRemove PASSED [ 16%] 177s TestPyCIFRW.py::BlockChangeTestCase::testGetOperation PASSED [ 17%] 177s TestPyCIFRW.py::BlockChangeTestCase::testLoopRemove PASSED [ 17%] 177s TestPyCIFRW.py::BlockChangeTestCase::testSimpleRemove PASSED [ 18%] 177s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleApostropheCase PASSED [ 18%] 177s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleQuoteCase PASSED [ 19%] 177s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopCaseReplaceColumn PASSED [ 19%] 177s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopLCaseReplaceColumn PASSED [ 20%] 177s TestPyCIFRW.py::LoopBlockTestCase::testAddPacket PASSED [ 20%] 177s TestPyCIFRW.py::LoopBlockTestCase::testChangeOrder PASSED [ 21%] 177s TestPyCIFRW.py::LoopBlockTestCase::testCompoundKeyPacket PASSED [ 21%] 177s TestPyCIFRW.py::LoopBlockTestCase::testGetLoopCase PASSED [ 22%] 177s TestPyCIFRW.py::LoopBlockTestCase::testGetOrder PASSED [ 23%] 177s TestPyCIFRW.py::LoopBlockTestCase::testIteration PASSED [ 23%] 177s TestPyCIFRW.py::LoopBlockTestCase::testKeyPacket PASSED [ 24%] 177s TestPyCIFRW.py::LoopBlockTestCase::testLoop PASSED [ 24%] 177s TestPyCIFRW.py::LoopBlockTestCase::testLoopCharCase PASSED [ 25%] 177s TestPyCIFRW.py::LoopBlockTestCase::testLoopOutputOrder PASSED [ 25%] 177s TestPyCIFRW.py::LoopBlockTestCase::testLoopify PASSED [ 26%] 177s TestPyCIFRW.py::LoopBlockTestCase::testLoopifyCif PASSED [ 26%] 177s TestPyCIFRW.py::LoopBlockTestCase::testPacketAttr PASSED [ 27%] 177s TestPyCIFRW.py::LoopBlockTestCase::testPacketContents PASSED [ 28%] 177s TestPyCIFRW.py::LoopBlockTestCase::testPacketMerge PASSED [ 28%] 177s TestPyCIFRW.py::LoopBlockTestCase::testRemovePacket PASSED [ 29%] 177s TestPyCIFRW.py::LoopBlockTestCase::testReplaceOrder PASSED [ 29%] 177s TestPyCIFRW.py::BlockNameTestCase::testBlockName PASSED [ 30%] 177s TestPyCIFRW.py::BlockNameTestCase::testBlockOverwrite PASSED [ 30%] 177s TestPyCIFRW.py::BlockNameTestCase::testEmptyBlock PASSED [ 31%] 177s TestPyCIFRW.py::FileWriteTestCase::testApostropheInOut PASSED [ 31%] 177s TestPyCIFRW.py::FileWriteTestCase::testBadBeginning PASSED [ 32%] 177s TestPyCIFRW.py::FileWriteTestCase::testCopySaveFrame PASSED [ 32%] 177s TestPyCIFRW.py::FileWriteTestCase::testDupName PASSED [ 33%] 177s 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177s TestPyCIFRW.py::FileWriteTestCase::testWrongLoop PASSED [ 41%] 177s TestPyCIFRW.py::SimpleWriteTestCase::testLong PASSED [ 42%] 177s TestPyCIFRW.py::SimpleWriteTestCase::testNDString PASSED [ 42%] 177s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyArray PASSED [ 43%] 177s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyLoop PASSED [ 43%] 177s TestPyCIFRW.py::TemplateTestCase::testStringInput PASSED [ 44%] 177s TestPyCIFRW.py::TemplateTestCase::testTemplateInput PASSED [ 45%] 177s TestPyCIFRW.py::TemplateTestCase::testTemplateOutputOrder PASSED [ 45%] 177s TestPyCIFRW.py::GrammarTestCase::testAuto PASSED [ 46%] 177s TestPyCIFRW.py::GrammarTestCase::testCIF2 PASSED [ 46%] 177s TestPyCIFRW.py::GrammarTestCase::testFlexCIF2 PASSED [ 47%] 177s TestPyCIFRW.py::GrammarTestCase::testFlexSTAR2 PASSED [ 47%] 177s TestPyCIFRW.py::GrammarTestCase::testNew PASSED [ 48%] 177s TestPyCIFRW.py::GrammarTestCase::testRoundTrip PASSED [ 48%] 177s TestPyCIFRW.py::GrammarTestCase::testSTAR2 PASSED [ 49%] 177s TestPyCIFRW.py::GrammarTestCase::testold PASSED [ 50%] 177s TestPyCIFRW.py::ParentChildTestCase::testChangeParent PASSED [ 50%] 177s TestPyCIFRW.py::ParentChildTestCase::testGetChildren PASSED [ 51%] 177s TestPyCIFRW.py::ParentChildTestCase::testGetChildrenwithParent PASSED [ 51%] 177s TestPyCIFRW.py::ParentChildTestCase::testGetParent PASSED [ 52%] 177s TestPyCIFRW.py::ParentChildTestCase::testGoodRead PASSED [ 52%] 177s TestPyCIFRW.py::ParentChildTestCase::testRename1 PASSED [ 53%] 177s TestPyCIFRW.py::ParentChildTestCase::testRename2 PASSED [ 53%] 177s TestPyCIFRW.py::ParentChildTestCase::testSetParent PASSED [ 54%] 177s TestPyCIFRW.py::ParentChildTestCase::testUnlock PASSED [ 54%] 177s TestPyCIFRW.py::DDLmTestCase::testRoundTrip PASSED [ 55%] 177s TestPyCIFRW.py::DDLmTestCase::testTables PASSED [ 56%] 177s TestPyCIFRW.py::DDLmTestCase::testTables2 PASSED [ 56%] 177s TestPyCIFRW.py::DDLmTestCase::testTables3 PASSED [ 57%] 177s TestPyCIFRW.py::DDLmTestCase::testTripleQuote 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[ 65%] 189s TestPyCIFRW.py::DictTestCase::testFunnyLayout PASSED [ 66%] 189s TestPyCIFRW.py::DictTestCase::testNewCategory PASSED [ 67%] 189s TestPyCIFRW.py::DictTestCase::testNewDanglerCat PASSED [ 67%] 189s TestPyCIFRW.py::DictTestCase::testNewDanglerDef PASSED [ 68%] 189s TestPyCIFRW.py::DictTestCase::testNewDefinition PASSED [ 68%] 190s TestPyCIFRW.py::DictTestCase::testSemanticChildren PASSED [ 69%] 190s TestPyCIFRW.py::DictTestCase::testWriteDic PASSED [ 69%] 190s TestPyCIFRW.py::DictTestCase::testdot PASSED [ 70%] 190s TestPyCIFRW.py::DictTestCase::testnum_and_esd PASSED [ 70%] 190s TestPyCIFRW.py::DDLmValueTestCase::testListConversion PASSED [ 71%] 190s TestPyCIFRW.py::DDLmValueTestCase::testMatrixConversion PASSED [ 71%] 190s TestPyCIFRW.py::DDLmValueTestCase::testSimpleListConversion PASSED [ 72%] 190s TestPyCIFRW.py::DDLmValueTestCase::testSingleConversion PASSED [ 73%] 190s TestPyCIFRW.py::DDLmValueTestCase::testTypeInterpretation PASSED [ 73%] 190s TestPyCIFRW.py::DDLmValueTestCase::testValuesReturned PASSED [ 74%] 190s TestPyCIFRW.py::DDL1TestCase::testItemEnum PASSED [ 74%] 191s TestPyCIFRW.py::DDL1TestCase::testItemEsd PASSED [ 75%] 191s TestPyCIFRW.py::DDL1TestCase::testItemLooping PASSED [ 75%] 192s TestPyCIFRW.py::DDL1TestCase::testItemRange PASSED [ 76%] 192s TestPyCIFRW.py::DDL1TestCase::testItemType PASSED [ 76%] 192s TestPyCIFRW.py::DDL1TestCase::testListReference PASSED [ 77%] 193s TestPyCIFRW.py::DDL1TestCase::testParentChild PASSED [ 78%] 193s TestPyCIFRW.py::DDL1TestCase::testReport PASSED [ 78%] 194s TestPyCIFRW.py::DDL1TestCase::testUniqueness PASSED [ 79%] 194s TestPyCIFRW.py::DDL1TestCase::testUnknownItem PASSED [ 79%] 195s TestPyCIFRW.py::DDLmDicTestCase::testMandatory PASSED [ 80%] 195s TestPyCIFRW.py::DDLmDicTestCase::testNotMissingKey PASSED [ 80%] 196s TestPyCIFRW.py::DDLmDicTestCase::testProhibited PASSED [ 81%] 196s TestPyCIFRW.py::DDLmDicTestCase::testUnKeyed PASSED [ 81%] 196s TestPyCIFRW.py::DDLmDicTestCase::testUnlooped PASSED [ 82%] 197s TestPyCIFRW.py::DDLmDicTestCase::testWrongLoop PASSED [ 82%] 197s TestPyCIFRW.py::FakeDicTestCase::testTypeConstruct PASSED [ 83%] 199s TestPyCIFRW.py::DicEvalTestCase::testCalcOldAlias PASSED [ 84%] 202s TestPyCIFRW.py::DicEvalTestCase::testCategoryMethod PASSED [ 84%] 204s TestPyCIFRW.py::DicEvalTestCase::testCellVolume PASSED [ 85%] 206s TestPyCIFRW.py::DicEvalTestCase::testDensity PASSED [ 85%] 208s TestPyCIFRW.py::DicEvalTestCase::testEigenSystem PASSED [ 86%] 210s TestPyCIFRW.py::DicEvalTestCase::testEmptyKey PASSED [ 86%] 212s TestPyCIFRW.py::DicEvalTestCase::testFullCalcAlias PASSED [ 87%] 214s TestPyCIFRW.py::DicEvalTestCase::testNoInCell XFAIL [ 87%] 216s TestPyCIFRW.py::DicEvalTestCase::testReflnF XFAIL [ 88%] 218s TestPyCIFRW.py::DicStructureTestCase::testCatKey PASSED [ 89%] 220s TestPyCIFRW.py::DicStructureTestCase::testCatObj PASSED [ 89%] 222s TestPyCIFRW.py::DicStructureTestCase::testCatObjKey PASSED [ 90%] 224s TestPyCIFRW.py::DicStructureTestCase::testChildPacket PASSED [ 90%] 224s TestPyCIFRW.py::DicStructureTestCase::testChildPacketMultiKey SKIPPED [ 91%] 226s TestPyCIFRW.py::DicStructureTestCase::testEnumDefault PASSED [ 91%] 228s TestPyCIFRW.py::DicStructureTestCase::testEquivKey PASSED [ 92%] 230s TestPyCIFRW.py::DicStructureTestCase::testIntegerFilter PASSED [ 92%] 233s TestPyCIFRW.py::DicStructureTestCase::testMultiPullback PASSED [ 93%] 235s TestPyCIFRW.py::DicStructureTestCase::testNewAlias PASSED [ 93%] 237s TestPyCIFRW.py::DicStructureTestCase::testOldAlias PASSED [ 94%] 239s TestPyCIFRW.py::DicStructureTestCase::testPacketCalcs PASSED [ 95%] 241s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromFilter PASSED [ 95%] 243s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromMultiFilters PASSED [ 96%] 246s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromPullback PASSED [ 96%] 248s TestPyCIFRW.py::DicStructureTestCase::testPopulateNonIDFromFilter PASSED [ 97%] 250s TestPyCIFRW.py::DicStructureTestCase::testPrintOut PASSED [ 97%] 252s TestPyCIFRW.py::DicStructureTestCase::testPullBack PASSED [ 98%] 254s TestPyCIFRW.py::DicStructureTestCase::testRepeatedName PASSED [ 98%] 257s TestPyCIFRW.py::DicStructureTestCase::testTextFilter PASSED [ 99%] 257s TestPyCIFRW.py::BlockOutputOrderTestCase::testOutputOrder PASSED [100%] 257s 257s =============================== warnings summary =============================== 257s TestPyCIFRW.py: 18 warnings 257s :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. 257s 257s TestPyCIFRW.py: 10196 warnings 257s /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. 257s return numpy.matrix(input_arg),True 257s 257s TestPyCIFRW.py: 4975 warnings 257s /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. 257s return matrix(data, dtype=dtype, copy=False) 257s 257s TestPyCIFRW.py: 20 warnings 257s :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. 257s 257s -- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html 257s ===== 179 passed, 1 skipped, 2 xfailed, 15209 warnings in 80.24s (0:01:20) ===== 257s autopkgtest [05:56:35]: test pybuild-autopkgtest: -----------------------] 258s pybuild-autopkgtest PASS 258s autopkgtest [05:56:36]: test pybuild-autopkgtest: - - - - - - - - - - results - - - - - - - - - - 258s autopkgtest [05:56:36]: @@@@@@@@@@@@@@@@@@@@ summary 258s command1 PASS 258s pybuild-autopkgtest PASS